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[ CAS No. 702641-05-2 ] {[proInfo.proName]}

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Chemical Structure| 702641-05-2

Chemical Structure| 702641-05-2

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Quality Control of [ 702641-05-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 702641-05-2 ]

CAS No. :	702641-05-2	MDL No. :	MFCD11849936
Formula :	C₈H₆F₃IO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSHVUTKATXCKBP-UHFFFAOYSA-N
M.W :	302.03	Pubchem ID :	23160665
Synonyms :

Calculated chemistry of [ 702641-05-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.29
TPSA :	20.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0869 mg/ml ; 0.000288 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.687 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0268 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

Safety of [ 702641-05-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 702641-05-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 702641-05-2 ]
Downstream synthetic route of [ 702641-05-2 ]

[ 702641-05-2 ] Synthesis Path-Upstream 1~1

1
[ 702641-05-2 ]
[ 702641-06-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4880 - 4895
[2] Patent: WO2004/48314, 2004, A1, . Location in patent: Page 53-55
[3] Patent: WO2007/41494, 2007, A2, . Location in patent: Page/Page column 36
[4] Patent: US2008/287428, 2008, A1, . Location in patent: Page/Page column 70
[5] Patent: WO2006/14357, 2006, A1, . Location in patent: Page/Page column 77
[6] Patent: EP1908753, 2008, A1, . Location in patent: Page/Page column 107
[7] Patent: WO2007/81571, 2007, A2, . Location in patent: Page/Page column 35
[8] Patent: WO2007/79186, 2007, A2, . Location in patent: Page/Page column 41

[ 702641-05-2 ] Synthesis Path-Downstream 1~18

1
[ 702641-04-1 ]
[ 702641-05-2 ]

Yield	Reaction Conditions	Operation in experiment
	With borane-THF; In tetrahydrofuran; at -5 - 20℃; for 12h;	F. Isopropyl 5-TRIFLUOROMETHYL-2-IODOPHENYLACETATE A mixture OF 4-AMINOBENZOTRIFLUORIDE (100 g, 0.62 mol) and di-tert-butyl carbonate (150 G, 0.69 mol) in anhydrous THF (400 mL) is heated at reflux temperature for 6 hours and then cooled to room temperature. Most of the solvent is removed using a rotary evaporator and the non-volatile material that remains is triturated with water (1000 mL) to form a solid. The solid is isolated by filtration and washed with additional water (500 mL), then washed with hexanes (500 mL) to give 4- (BOC-amino) benzotrifluoride (m. p. 123-124C). 4- (BOC-AMINO) BENZOTRIFLUORIDE (143 g, 0.55 mol) is dissolved in anhydrous THF (800 mL) and cooled in a dry-ice/ethanol bath. A solution of TERT-BUTYLLITHIUM (709 mL of 1.7 M) in pentane is then slowly added via a dropping funnel. After the addition is complete, the reaction mixture is allowed to warm TO-30C and stirred, at that temperature, for 2 hours. The reaction mixture is cooled to-78C and an excess amount (100 g) of dry-ice is added. The reaction mixture is again allowed to warm TO-30C and stirring is continued for 2 hours AT-30C and then at room temperature overnight. The reaction is quenched by addition of saturated aqueous ammonium chloride (500 mL). The mixture is partitioned between 1 N HCI (500 mL) and EtOAc (500 mL). The organic layer is washed with brine (400 mL), dried (MGS04) and concentrated by rotary evaporator to give crude product which is purified by flash chromatography (10: 1 HEXANES/METHANOL) to give 4- (BOC-amino)-5- TRIFLUOROMETHYLBENZOIC ACID (m. p. 197-198C). 2- (BOC-AMINO)-5-TRIFLUOROMETHYLBENZOIC acid, obtained above (120 G) is dissolved in absolute ethanol (200 mL) and treated with 3 N HCI (80 mL). The reaction mixture is heated to reflux temperature for 3 hours and then cooled to room temperature. Most of the ethanol is removed by rotary evaporator and the pH of the remaining solution adjusted to pH 7 with 2 N NAOH solution. The mixture is extracted with EtOAc (500 mL), the organic layer is washed with brine (250 mL), dried (MGS04) and the solvent removed by rotary evaporator. The residue is purified by trituration with hexanes and filtration to give 5- trifluoromethylanthranilic acid (m. p. 191-192C). 5-Trifluoromethylanthranilic acid (43 G, 0.21 mol) is suspended in a mixture of concentrated HCI (40 mL) and water (240 mL), cooled to 0C and stirred. Sodium nitrite (18 g, 0.26 mol) is dissolved in water (50 mL) and slowly added taking care to maintain the temperature of the reaction mixture below 5C. Stirring is continued at 0C for 30 minutes. Potassium iodide (65 G, 0.39 mol) is dissolved in a mixture of concentrated H2SO4 (15 mL) and water (100 mL) and the solution is added dropwise to the reaction mixture while keeping the temperature below 10C. The mixture is then heated to 100C and stirred for 2 hours. After cooling to room temperature, the mixture is partitioned between EtOAc (750 mL) and saturated sodium bisulfite solution (500 mL). The organic layer is washed again with saturated sodium bisulfite solution (500 mL) and then brine (500 mL), dried (MGS04) and concentrated by rotary evaporator to give <strong>[702641-04-1]5-trifluoromethyl-2-iodobenzoic acid</strong> (m. p. 171- 172C). 5-Trifluoromethyl-2-iodobenzoic acid (50 g, 158 MMOL) is dissolved in anhydrous THF (200 mL) and cooled in an ice-salt bath until the temperature REACHES-5C. Borane-THF complex is added dropwise as a 1.0 M solution in THF (350 mL, 350 MMOL) AT-5C. After addition is complete, the reaction mixture is slowly warmed to room temperature and stirred for 12 hours. Water (40 mL) is carefully added dropwise (foaming) and the reaction mixture stirred for 30 minutes. Additional water (350 mL) is added and the mixture is concentrated by rotary evaporator to remove most of the THF. Additional water (250 mL) is added to form a precipitate, which is isolated by filtration to give 5-trifluoromethyl-2-iodobenzyl alcohol (m. p. 81-82C). 5-Trifluoromethyl-2-iodobenzyl alcohol (45 g, 0.15 mol) is dissolved in anhydrous ET20 (400 mL) and treated with phosphorous tribromide (41 mL, 0.15 mol) by dropwise addition. The reaction mixture is stirred at room temperature overnight and quenched by slow addition of water (150 mL). The organic layer is separated, washed with saturated aqueous NAHCO3 (250 mL), brine (250 mL), dried (MGS04) and concentrated by rotary evaporator to give 5-trifluoromethyl-2-iodobenzyl bromide as an oil. A solution of 5-trifluoromethyl-2-iodobenzyl bromide (55 G, 0.15 mol) in EtOH (200 mL) is stirred at room temperature and a solution of sodium cyanide (16 g, 0.33 mol) in water (60 mL) is added. The reaction mixture is heated to reflux temperature for 3 hours and then cooled to room temperature. Most of the ethanol is removed by rotary evaporator and the residue partitioned between EtOAc (500 mL) and water (200 mL). The organic layer is washed with brine (250 mL), dried (MGS04) and the solvent is removed by rotary evaporator. The residue is purified ...
		Borane-THF (1.0M solution in THF; 94 mL; 94 mmol) was added to a stirred solution of 2-iodo-5- (trifluoromethyl)benzoic acid (Intermediate 7, 2.97g; 9.4 mmol) in THF (300 mL) at O0C under N2- The reaction was heated at reflux for 90 min and then carefully quenched with 6N HCl until no further gas evolution. The reaction was diluted with H2O (250 mL) and extracted with EtOAc (3 x 250 mL). The combined extracts were washed with brine (300 mL), dried over MgSO-J, filtered, and concentrated in vacuo. The crude material was purified by flash chromatography on silica gel (0-25% EtOAc/hexanes gradient) to afford [2-iodo-5-(trifluoromethyl)phenyl]methanol as a white solid. LCMS = 285.0 (M - 17)+. lH NMR (CDCI3, 500 MHz): delta 7.97 (d, J= 8.3 Hz, 1 H), 7.79 (s, 1 H), 7.28 (d, J= 8.4 Hz, 1 H),4.75 (s, 2 H).
	With borane-THF; In tetrahydrofuran; at 0℃; for 1.5h;Heating / reflux;	Borane-THF (1.0M solution in THF; 94 mL; 94 mmol) was added to a stirred solution of <strong>[702641-04-1]2-iodo-5-(trifluoromethyl)benzoic acid</strong> (Intermediate 9, 2.97g; 9.4 mmol) in THF (300 mL) at O0C under N2- The reaction was heated at reflux for 90 min and then carefully quenched with 6N HCl until no further gas evolution. The reaction was diluted with H2O (250 mL) and extracted with EtOAc (3 x 250 mL). The combined extracts were washed with brine (300 mL), dried over MgStheta4, filtered, and concentrated in vacuo. The crude material was purified by flash chromatography on silica gel (0-25% EtOAc/hexanes gradient) to afford [2-iodo-5-(trifluoromethyl)phenyl]methanol as a white solid. LCMS = 285.0 (M - 1 If. lH NMR (CDCI3, 500 MHz): delta 7.97 (d, J= 8.3 Hz, 1 H), 7.79 (s, 1 H), 7.28 (d, J = 8.4 Hz, 1 H),4.75 (s, 2 H).

	With borane-THF; In tetrahydrofuran; at 0 - 20℃; for 3h;	A borane-tetrahydrofuran solution (120 mL) was added to a tetrahydrofuran (50 mL) solution of the compound (17.2 g) prepared in <Step 4> of Example 235 under ice cooling, and the reaction mixture was then stirred at room temperature for three hours. Water (200 mL) was added to the reaction mixture, and the solvent was distilled off under reduced pressure. The residue was extracted with ethyl acetate. The organic layer was washed with a saturated brine and then-dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure. The title compound (16.0 g) was obtained as yellow crystals.
	With borane-THF; In tetrahydrofuran; for 1.5h;Heating / reflux;	Borane-THF (l.OM solution in THF; 94 mL; 94 mmol) was added to a stirred solution of <strong>[702641-04-1]2-iodo-5-(trifluoromethyl)benzoic acid</strong> (2.97g; 9.4 mmol) in THF (300 mL) at 0C under N2- The reaction washeated at reflux for 90 min and then carefully quenched with 6N HC1 until no further gas evolution. Thereaction was diluted with H2O (250 mL) and extracted with EtOAc (3 x 250 mL). The combinedextracts were washed with brine (300 mL), dried over MgSO4, filtered, and concentrated in vacua. Thecrude material was purified by flash chromatography (0-25% EtOAc/hexanes gradient) to afford [2-iodo-5-(trifluoromethyl)phenyl]methanol as a white solid. LCMS = 285.0 (M - 17)+. lR NMR (CDCls, 500MHz): 8 7.97 (d, / = 8.3 Hz, 1 H), 7.79 (s, 1 H), 7.28 (d, J = 8.4 Hz, 1 H), 4.75 (s, 2 H).
	With borane-THF; In tetrahydrofuran; at 0 - 20℃; for 3h;	A borane-tetrahydrofuran solution (120 mL) was added to a tetrahydrofuran (50 mL) solution of the compound (17.2 g) prepared in <Step 4> of Example 235 under ice cooling, and the reaction mixture was then stirred at room temperature for three hours. Water (200 mL) was added to the reaction mixture, and the solvent was distilled off under reduced pressure. The residue was extracted with ethyl acetate. The organic layer was washed with a saturated brine and then dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure. The title compound (16.0 g) was obtained as yellow crystals.
		r2-Iodo-5-("trifluoromethyl)phenyl]methanol Borane-THF (1.0M solution in THF; 94 mL; 94 mmol) was added to a stirred solution of <strong>[702641-04-1]2-iodo-5-(trifluoromethyl)benzoic acid</strong> (Intermediate 9, 2.97g; 9.4 mmol) in THF (300 mL) at O0C under N2. The reaction was heated at reflux for 90 min and then carefully quenched with 6N HCl until no further gas evolution. The reaction was diluted with H2O (250 mL) and extracted with EtOAc (3 x 250 mL). The combined extracts were washed with brine (300 mL), dried over MgStheta4, filtered, and concentrated in ' vacuo. The crude material was purified by flash chromatography on silica gel (0-25% EtO Ac/hexanes gradient) to afford [2-iodo-5-(trifluoromethyl)phenyl]methanol as a white solid. LCMS = 285.0 (M - 17)+. lH NMR (CDCI3, 500 MHz): delta 7.97 (d, J= 8.3 Hz, 1 H), 7.79 (s, 1 H)5 7.28 (d, J= 8.4 Hz, 1 H),4.75 (s, 2 H).
	With borane-THF; In tetrahydrofuran; for 1.5h;Heating / reflux;	Borane-THF (1.0M solution in THF; 94 mL; 94 mmol) was added to a stirred solution of 2-iodo-5- (trifluoromethyl)benzoic acid (Intermediate 3, 2.97g; 9.4 mmol) in THF (300 mL) at 00C under N2- The reaction was heated at reflux for 90 min and then carefully quenched with 6N HCl until no further gas evolution. The reaction was diluted with H2O (250 mL) and extracted with EtOAc (3 x 250 mL). The combined extracts were washed with brine (300 mL), dried over MgStheta4, filtered, and concentrated in vacuo. The crude material was purified by flash chromatography on silica gel (0-25% EtOAc/hexanes gradient) to afford [2-iodo-5-(trifluoromethyl)phenyl]methanol as a white solid. LCMS = 285.0 (M - 17)+. lH NMR (CDCI3, 500 MHz): delta 7.97 (d, J = 8.3 Hz5 1 H), 7.79 (s, 1 H), 7.28 (d, J= 8.4 Hz, 1 H),4.75 (s, 2 H).

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 4880 - 4895
[2]Patent: WO2004/48314,2004,A1 .Location in patent: Page 53-55
[3]Patent: WO2007/41494,2007,A2 .Location in patent: Page/Page column 36
[4]Patent: WO2007/81570,2007,A2 .Location in patent: Page/Page column 32
[5]Patent: US2008/287428,2008,A1 .Location in patent: Page/Page column 70
[6]Patent: WO2006/14357,2006,A1 .Location in patent: Page/Page column 76
[7]Patent: EP1908753,2008,A1 .Location in patent: Page/Page column 107
[8]Organic Letters,2018,vol. 20,p. 345 - 348
[9]Patent: WO2007/81571,2007,A2 .Location in patent: Page/Page column 35
[10]Patent: WO2007/79186,2007,A2 .Location in patent: Page/Page column 40; 41
[11]Chemical Communications,2019,vol. 55,p. 3769 - 3772

2
[ 702641-05-2 ]
[ 702641-06-3 ]

Yield	Reaction Conditions	Operation in experiment
	With phosphorus tribromide; In diethyl ether; at 20℃;	F. Isopropyl 5-TRIFLUOROMETHYL-2-IODOPHENYLACETATE A mixture OF 4-AMINOBENZOTRIFLUORIDE (100 g, 0.62 mol) and di-tert-butyl carbonate (150 G, 0.69 mol) in anhydrous THF (400 mL) is heated at reflux temperature for 6 hours and then cooled to room temperature. Most of the solvent is removed using a rotary evaporator and the non-volatile material that remains is triturated with water (1000 mL) to form a solid. The solid is isolated by filtration and washed with additional water (500 mL), then washed with hexanes (500 mL) to give 4- (BOC-amino) benzotrifluoride (m. p. 123-124C). 4- (BOC-AMINO) BENZOTRIFLUORIDE (143 g, 0.55 mol) is dissolved in anhydrous THF (800 mL) and cooled in a dry-ice/ethanol bath. A solution of TERT-BUTYLLITHIUM (709 mL of 1.7 M) in pentane is then slowly added via a dropping funnel. After the addition is complete, the reaction mixture is allowed to warm TO-30C and stirred, at that temperature, for 2 hours. The reaction mixture is cooled to-78C and an excess amount (100 g) of dry-ice is added. The reaction mixture is again allowed to warm TO-30C and stirring is continued for 2 hours AT-30C and then at room temperature overnight. The reaction is quenched by addition of saturated aqueous ammonium chloride (500 mL). The mixture is partitioned between 1 N HCI (500 mL) and EtOAc (500 mL). The organic layer is washed with brine (400 mL), dried (MGS04) and concentrated by rotary evaporator to give crude product which is purified by flash chromatography (10: 1 HEXANES/METHANOL) to give 4- (BOC-amino)-5- TRIFLUOROMETHYLBENZOIC ACID (m. p. 197-198C). 2- (BOC-AMINO)-5-TRIFLUOROMETHYLBENZOIC acid, obtained above (120 G) is dissolved in absolute ethanol (200 mL) and treated with 3 N HCI (80 mL). The reaction mixture is heated to reflux temperature for 3 hours and then cooled to room temperature. Most of the ethanol is removed by rotary evaporator and the pH of the remaining solution adjusted to pH 7 with 2 N NAOH solution. The mixture is extracted with EtOAc (500 mL), the organic layer is washed with brine (250 mL), dried (MGS04) and the solvent removed by rotary evaporator. The residue is purified by trituration with hexanes and filtration to give 5- trifluoromethylanthranilic acid (m. p. 191-192C). 5-Trifluoromethylanthranilic acid (43 G, 0.21 mol) is suspended in a mixture of concentrated HCI (40 mL) and water (240 mL), cooled to 0C and stirred. Sodium nitrite (18 g, 0.26 mol) is dissolved in water (50 mL) and slowly added taking care to maintain the temperature of the reaction mixture below 5C. Stirring is continued at 0C for 30 minutes. Potassium iodide (65 G, 0.39 mol) is dissolved in a mixture of concentrated H2SO4 (15 mL) and water (100 mL) and the solution is added dropwise to the reaction mixture while keeping the temperature below 10C. The mixture is then heated to 100C and stirred for 2 hours. After cooling to room temperature, the mixture is partitioned between EtOAc (750 mL) and saturated sodium bisulfite solution (500 mL). The organic layer is washed again with saturated sodium bisulfite solution (500 mL) and then brine (500 mL), dried (MGS04) and concentrated by rotary evaporator to give 5-trifluoromethyl-2-iodobenzoic acid (m. p. 171- 172C). 5-Trifluoromethyl-2-iodobenzoic acid (50 g, 158 MMOL) is dissolved in anhydrous THF (200 mL) and cooled in an ice-salt bath until the temperature REACHES-5C. Borane-THF complex is added dropwise as a 1.0 M solution in THF (350 mL, 350 MMOL) AT-5C. After addition is complete, the reaction mixture is slowly warmed to room temperature and stirred for 12 hours. Water (40 mL) is carefully added dropwise (foaming) and the reaction mixture stirred for 30 minutes. Additional water (350 mL) is added and the mixture is concentrated by rotary evaporator to remove most of the THF. Additional water (250 mL) is added to form a precipitate, which is isolated by filtration to give 5-trifluoromethyl-2-iodobenzyl alcohol (m. p. 81-82C). 5-Trifluoromethyl-2-iodobenzyl alcohol (45 g, 0.15 mol) is dissolved in anhydrous ET20 (400 mL) and treated with phosphorous tribromide (41 mL, 0.15 mol) by dropwise addition. The reaction mixture is stirred at room temperature overnight and quenched by slow addition of water (150 mL). The organic layer is separated, washed with saturated aqueous NAHCO3 (250 mL), brine (250 mL), dried (MGS04) and concentrated by rotary evaporator to give 5-trifluoromethyl-2-iodobenzyl bromide as an oil. A solution of 5-trifluoromethyl-2-iodobenzyl bromide (55 G, 0.15 mol) in EtOH (200 mL) is stirred at room temperature and a solution of sodium cyanide (16 g, 0.33 mol) in water (60 mL) is added. The reaction mixture is heated to reflux temperature for 3 hours and then cooled to room temperature. Most of the ethanol is removed by rotary evaporator and the residue partitioned between EtOAc (500 mL) and water (200 mL). The organic layer is washed with brine (250 mL), dried (MGS04) and the solvent is removed by rotary evaporator. The residue is purified ...
	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 62h;	Carbon tetrabromide (1.86 g; 5.6 mmol) and triphenylphosphine (1.47 g; 5.6 mmol) were added successively to a stirred solution of [2-iodo-5-(trifluoromethyl)phenyl]methanol (Intermediate 8, 1.13 g; 3.74 mmol) in CH2CI2 (25 mL) at 0C under N2. The reaction was stirred at room temperature for 48 h.A second equivalent of carbon tetrabromide (1.2 g; 3.74 mmol) and triphenylphosphine (0.98 g; 3.74 mmol) was added and the reaction was stirred an additional 14 h. The solvent was removed in vacuo and the residue was purified by flash chromatography on silica gel (0-25% EtOAc/hexanes gradient) to afford 2-(bromomethyl)-l-iodo-4-(trifluoromethyl)benzene as a clear oil. *H NMR (CDCI3, 500 MHz): delta 8.02(d, J= 8.2 Hz, 1 H), 7.73 (d, J = 1.8 Hz, 1 H), 7.26 (dd, J= 8.3, 1.8 Hz, 1 H), 4.64 (s, 2 H).
	With phosphorus tribromide; In diethyl ether; at 0 - 20℃; for 12h;	Phosphorus tribromide (5 mL) was added to a diethyl ether (130 mL) solution of the compound (16.0 g) prepared in <Step 5> of Example 235 under ice cooling, and the solution was then stirred at room temperature for 12 hours. Water (200 mL) was added to the solution, and the solution was then extracted with diethyl ether. The organic layer was sequentially washed with a saturated aqueous sodium hydrogencarbonate solution and a saturated brine, and then dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure. The title compound (16.0 g) was obtained as yellow crystals.

	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 62h;	Carbon tetrabromide (1.86 g; 5.6 mmol) and triphenylphosphme (1.47 g; 5.6 mmol) were addedsuccessively to a stirred solution of [2-iodo-5-(trifluoromethyl)phenyl]methanol (1.13 g; 3.74 mmol) inCH2C12 (25 mL) at 0C under N2- The reaction was stirred at room temperature for 48 h. A secondequivalent of carbon tetrabromide (1.2 g; 3.74 mmol) and triphenylphosphine (0.98 g; 3.74 mmol) wasadded and the reaction was stirred an additional 14 h. The solvent was removed in vacua and the residuewas purified by flash chromatography (0-25% EtOAc/hexanes gradient) to afford 2-(bromoethyl)-l-iodo-4-(trifluoromethyl)benzene as a clear oil. IH NMR (CDCls, 500 MHz): 8 8.02 (d, J = 8.2 Hz, 1 H), 7.73(d, J = 1.8 Hz, 1 H), 7.26 (dd, J = 8.3,1.8 Hz, 1 H), 4.64 (s, 2 H).
	With phosphorus tribromide; In diethyl ether; at 0 - 20℃; for 12h;	Phosphorus tribromide (5 mL) was added to a diethyl ether (130 mL) solution of the compound (16.0 g) prepared in <Step 5> of Example 235 under ice cooling, and the solution was then stirred at room temperature for 12 hours. Water (200 mL) was added to the solution, and the solution was then extracted with diethyl ether. The organic layer was sequentially washed with a saturated aqueous sodium hydrogencarbonate solution and a saturated brine, and then dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure. The title compound (16.0 g) was obtained as yellow crystals.
	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 62h;	2-fBromomethyl V 1 -iodo-4-f trifluoromethvDbenzene Carbon tetrabromide (1.86 g; 5.6 mmol) and triphenylphosphine (1.47 g; 5.6 mmol) were added successively to a stirred solution of [2-iodo-5-(trifluoromethyl)phenyl]methanol (Intermediate 10, 1.13 g; 3.74 ?unol) in CH2CI2 (25 mL) at 00C under N2. The reaction was stirred at room temperature for 48 h.A second equivalent of carbon tetrabromide (1.2 g; 3.74 mmol) and triphenylphosphine (0.98 g; 3.74 mmol) was added and the reaction was stirred an additional 14 h. The solvent was removed in vacuo and the residue was purified by flash chromatography on silica gel (0-25% EtO Ac/hexanes gradient) to afford 2-(bromomethyl)-l-iodo-4-(trifluoromethyl)benzene as a clear oil. lH NMR (CDCI3, 500 MHz): delta 8.02(d, J= 8.2 Hz, 1 H), 7.73 (d, J= 1.8 Hz, 1 H), 7.26 (dd, J= 8.3, 1.8 Hz, 1 H), 4.64 (s, 2 H).
	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 62h;	2-(T3romomethyl)-l-iodo-4-(t?fluoromethyl')benzene Carbon tetrabromide (1.86 g; 5.6 mmol) and triphenylphosphine (1.47 g; 5.6 mmol) were added successively to a stirred solution of [2-iodo-5-(trifluoromethyl)phenyl]methanol (Intermediate 10, 1.13 g; 3.74 mmol) in CH2CI2 (25 mL) at 00C under N2. The reaction was stirred at room temperature for 48 h.A second equivalent of carbon tetrabromide (1.2 g; 3.74 mmol) and triphenylphosphine (0.98 g; 3.74 mmol) was added and the reaction was stirred an additional 14 h. The solvent was removed in vacuo and the residue was purified by flash chromatography on silica gel (0-25% EtOAc/hexanes gradient) to afford 2-(bromomethyl)-l-iodo-4-(trifluoromethyl)benzene as a clear oil. lH NMR (CDCI3, 500 MHz): delta 8.02(d, y= 8.2 Hz, 1 H), 7.73 (d, J= 1.8 Hz, 1 H), 7.26 (dd, J= 8.3, 1.8 Hz, 1 H), 4.64 (s, 2 H).

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 4880 - 4895
[2]Patent: WO2004/48314,2004,A1 .Location in patent: Page 53-55
[3]Patent: WO2007/41494,2007,A2 .Location in patent: Page/Page column 36
[4]Patent: US2008/287428,2008,A1 .Location in patent: Page/Page column 70
[5]Patent: WO2006/14357,2006,A1 .Location in patent: Page/Page column 77
[6]Patent: EP1908753,2008,A1 .Location in patent: Page/Page column 107
[7]Patent: WO2007/81571,2007,A2 .Location in patent: Page/Page column 35
[8]Patent: WO2007/79186,2007,A2 .Location in patent: Page/Page column 41
[9]Chemical Communications,2019,vol. 55,p. 3769 - 3772

3
[ 875446-23-4 ]
[ 702641-05-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; In tetrahydrofuran; water; at 0℃; for 0.5h;	An alternative procedure is as follows: To a solution of 2-Iodo-5-(trifluoromethyl)benzaldehyde(EXAMPLE 80, Step A, 9g) in THF (100 mL) and water (10 mL) at 0C was added NaBtL, (0.5 g). Thereaction was stirred 30 minutes. To the reaction mixture was added dilute aqueous HC1 (cautiously).The mixture was extracted with ether and the ether layer was washed with water, then brine. The etherlayer was then dried over anhydrous MgSO4, filtered and concentrated. The material is chromatographedon SiO2 using a step gradient of 1:3 CH2Cl2/hexanes, then 1:1 CH2Cl2/hexanes, then 100% CH2C12 toafford [2-iodo-5-(trifluoromethyl)phenyl]methanol as a white solid.

Reference： [1]Patent: WO2006/14357,2006,A1 .Location in patent: Page/Page column 76-77

4
[ 702641-05-2 ]
[ 866831-55-2 ]
N-((2R)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]amino}-3-methylbutyl)-2-phenylacetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate; ethylene glycol; In isopropyl alcohol; at 80℃;	Step 3 Synthesis of N-((2R)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]amino}-3-methylbutyl)-2-phenylacetamide tert-Butyl ((1R)-2-methyl-1-[(phenylacetyl)amino]methyl}propyl)carbamate (0.24 g, 0.75 mmol) obtained in Step 2 was dissolved in a dioxane solution (3 ml) containing 4 N hydrogen chloride, and the mixture was stirred at room temperature for 2 hr. The solvent was evaporated, and 1 N aqueous sodium hydroxide solution and methylene chloride were added. The mixture was worked-up according to a conventional method to give a crude product (0.24 g) of N-[(2R)-2-amino-3-methylbutyl]-2-phenylacetamide. The obtained crude product (40 mg, 0.18 mmol), [2-iodo-5-(trifluoromethyl)phenyl]methanol (45 mg, 0.15 mmol) obtained in step 1, potassium phosphate (63 mg, 0.30 mmol) and ethylene glycol (17 μl, 0.30 mmol) were dissolved in 2-propanol (1 ml), and the mixture was stirred with heating overnight at 80C. The solvent was evaporated and, after work-up according to a conventional method, the title compound (10.6 mg, 0.027 mmol, 18%) was obtained by purification step B.

Reference： [1]Patent: EP1736465,2006,A1 .Location in patent: Page/Page column 35

5
[ 220107-65-3 ]
[ 702641-05-2 ]

Yield	Reaction Conditions	Operation in experiment
		Sodium nitrite (59 mg, 0.86 mmol) was dissolved in conc. sulfuric acid (0.77 ml) and, after cooling, a solution of a crude product (0.15 g, 0.78 mmol) of [2-amino-5-(trifluoromethyl)phenyl]methanol in acetic acid (1.72 ml). After stirring for 30 min, 10% aqueous potassium iodide solution (4.64 ml) was added. After stirring with heating at 70C for 30 min, the mixture was worked-up according to a conventional method, and the obtained crude product was purified by silica gel column chromatography (5% to 7.5% ethyl acetate/hexane) to give the title compound (96 mg, 0.32 mmol, 40%).

Reference： [1]Patent: EP1736465,2006,A1 .Location in patent: Page/Page column 34

6
[ 702641-05-2 ]
[ 875446-29-0 ]
[ 875548-97-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; benzene; for 24h;Heating / reflux;	A mixture of [2-iodo-5-(trifiuoromethyl)phenyl]methanol (Intermediate 8, 3.09 g, 10.2 mmol), (4-fluoro- 5-isopropyl-2-methoxyphenyl)boronic acid (Intermediate 4, 4.34 g, 20.5 mmol), (Ph3P)4Pd (1.42 g, 1.23 mmol) and Na2CO3 (9.11 g, 85.9 mmol) in benzene/EtOH/H2O (7:1:3, 250 mL) was heated at reflux for 24 h under N2. After cooling to room temperature, the aqueous phase was separated and extracted with CH2Cl2 (3x 50 mL). The combined organic layers were dried (Na2SO4) and concentrated in vacuo to give the crude product. This was purified by flash chromatography on silica gel (65 x 200 mm, 0-20% EtOAc in hexanes gradient) to afford 4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2- yl]methanol. R7= 0.50 (20% EtOAc in hexanes). 1H NMR (500 MHz, CDCl3) delta 7.86 (s, 1 H), 7.59 (d, J = 6.7 Hz, IH), 7.30 (d, J= 7.9 Hz, IH), 6.99 (d, J= 8.6 Hz, IH), 6.68 (d, J= 12.0 Hz, IH), 4.52 (br s, IH), 4.46 (br s, IH), 3.73 (s, 3H), 3.25-3.17 (m, IH), 1.82 (br s, IH), 1.24 (d, J= 6.8 Hz, 6H).
4.2g	With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; In ethanol; water; for 10h;Reflux;	In a clean round bottom flask, 5gm of 2-iodo-5-(trifluoromethyl)phenyl]methanol (formula VI),3.85gm of 4-fluoro-5-isopropyl-2-methoxyphenyl)boronic acid (formula VII), 0.58gm of bis(triphenylphosphine) palladium(II)chloride, 9.12gm of potassium carbonate, 125m1 of ethanol and 30m1 of water were heated to about reflux temperature and stirred for about 10 hours. The reaction mixture was filtered to remove the catalyst and the filtrate was concentratedunder vacuum to form a residue. 25 ml of water and 25m1 of ethyl acetate were added to residue. The organic layer was separated from the aqueous layer. The queous layer was extracted with 25 ml ethyl acetate. The first and second organic layers were combined and concentrated under vacuum to form an oily mass obtained. 25m1 of n-hexane was added to the oily mass and stirred for about 30 minutes at about room temperature. The slurry was filtered to give a pale yellowsolid and dried in an oven at about 40-45C for about 12 hours to yield 4.2gm of the titled compound.

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 4880 - 4895
[2]Patent: WO2007/41494,2007,A2 .Location in patent: Page/Page column 37
[3]Patent: WO2014/111953,2014,A1 .Location in patent: Page/Page column 24

7
[ 702641-05-2 ]
[ 106-95-6 ]
[ 920334-57-2 ]

Yield	Reaction Conditions	Operation in experiment
		Sodium hydride (100 mg) was added to a tetrahydrofuran (20.0 mL) solution of the compound (500 mg) prepared in <Step 6> of Example 235, and the reaction mixture was stirred at room temperature for 30 minutes. Allyl bromide (0.2 mL) and tetra-n-butylammonium iodide (62 mg) were added thereto, and the reaction mixture was stirred at 40 C. for two hours. Water was added to the reaction mixture, and the reaction mixture was then extracted with ethyl acetate. The organic layer was washed with a saturated brine and then dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (eluate; n-hexane:ethyl acetate=100:0 to 95:5). The title compound (430 mg) was obtained as colorless oil.

Reference： [1]Patent: US2008/287428,2008,A1 .Location in patent: Page/Page column 71
[2]Chemistry - A European Journal,2014,vol. 20,p. 12881 - 12888
[3]Green Chemistry,2019,vol. 21,p. 3023 - 3028

8
[ 868166-20-5 ]
[ 702641-05-2 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 4880 - 4895
[2]Organic Letters,2018,vol. 20,p. 345 - 348
[3]Patent: WO2007/81571,2007,A2
[4]Patent: WO2007/79186,2007,A2

9
[ 6526-08-5 ]
[ 702641-05-2 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 4880 - 4895
[2]Organic Letters,2018,vol. 20,p. 345 - 348
[3]Patent: WO2007/81571,2007,A2
[4]Patent: WO2007/79186,2007,A2

10
[ 163444-17-5 ]
[ 702641-05-2 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 4880 - 4895
[2]Organic Letters,2018,vol. 20,p. 345 - 348
[3]Patent: WO2007/79186,2007,A2

11
[ 702641-05-2 ]
[ 875446-37-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: bis-triphenylphosphine-palladium(II) chloride; potassium carbonate / ethanol; water / 10 h / Reflux 2: Dess-Martin periodane / dichloromethane / 2 h / 20 °C 3: isopropyl alcohol / 2 h / 35 - 40 °C 4: sodium tetrahydroborate / methanol / 2 h / 20 °C 5: tetrahydrofuran; N,N-dimethyl-formamide / 2 h / 70 - 75 °C

Reference： [1]Current Patent Assignee: GLENMARK PHARMACEUTICALS LTD - WO2014/111953, 2014, A1

12
[ 869725-53-1 ]
[ 702641-05-2 ]

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 5147 - 5151
Angew. Chem.,2014,vol. 126,p. 5247 - 5251,5

13
[ 702641-05-2 ]
[ 563-47-3 ]
1-iodo-2-(((2-methylallyl)oxy)methyl)-4-(trifluoromethyl)benzene [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 5147 - 5151
Angew. Chem.,2014,vol. 126,p. 5247 - 5251,5

14
[ 1483-56-3 ]
[ 702641-05-2 ]

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 5147 - 5151
Angew. Chem.,2014,vol. 126,p. 5247 - 5251,5

15
[ 702641-05-2 ]
[ 768-60-5 ]
(2-((4-methoxyphenyl)ethynyl)-5-(trifluoromethyl)phenyl)methanol [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 5220 - 5223

16
[ 702641-05-2 ]
[ 875446-23-4 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 345 - 348

17
[ 702641-05-2 ]
[ 540-88-5 ]
C₁₂H₁₄F₃IO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%Chromat.	With H-USY zeolite CBV-720; In toluene; at 75℃; for 4h;	General procedure: Alcohol 7a-s (0.4 mmol) was weighed in a test tube, then the correspondingamount of tert-butyl acetate (8; 68 L, 0.5 mmol) and toluene(0.5 mL) were added. A 20 L sample was taken as the zero-timesample and diluted in a vial with EtOAc (1 mL) to be analyzed usingGC, with n-dodecane (22 L, 0.1 mmol) as an internal standard. Themixture was then added to a vial containing 5 mol% H+ of the zeolite(50 wt% for 7a) and a magnetic stirrer. The vial was placed in a siliconebath at 75 C. The reaction was typically run for 240 min and 20L samples were taken throughout the reaction, and each was placedin a vial with EtOAc (1 mL). Each sample was then filtered to remove any solid catalyst in the sample, and then analyzed by GC with n-dodecane(22 mL, 0.1 mmol) as an external standard. Most of the productsare reported and characterized in the literature: 9a,21b 9g,21c9h,21d 9i,21e 9k-l,n,21f 9m,21g 9o,21h 9p,s,21i 9q,21j 9r.21k

Reference： [1]Synthesis,2020,vol. 52,p. 2031 - 2037

18
[ 702641-05-2 ]
[ 1493-13-6 ]
[ 71-43-2 ]
2-(trifluoromethyl)-10H-dibenzo[b,e]iodinin-5-ium trifluoromethanesulfonate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2020,vol. 85,p. 9161 - 9178

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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols are Weakly Basic • Alcohols as Acids • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldol Addition • Alkene Hydration • Alkene Hydration • Alkyl Halide Occurrence • An Alkane are Prepared from an Haloalkane • Appel Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carboxylic Acids React with Alcohols to Form Esters • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Deprotonation of Methylbenzene • Dess-Martin Oxidation • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • General Reactivity • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hiyama Cross-Coupling Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Haloalkanes • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Martin's Sulfurane Dehydrating Reagent • Methylation of Ammonia • Mitsunobu Reaction • Moffatt Oxidation • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxymercuration-Demercuration • Preparation of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Alkylbenzene • Preparation of Amines • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alcohols • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ritter Reaction • Sharpless Olefin Synthesis • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Swern Oxidation • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Transesterification • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vicinal Anti Dihydroxylation of Alkenes • Vilsmeier-Haack Reaction • Williamson Ether Syntheses

Historical Records

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[ 702641-05-2 ]

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Ghs Precautionary Statements

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
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Code	Phrase
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P222	Do not allow contact with air.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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