[ CAS No. 425379-16-4 ] 2-Bromo-3-fluorobenzonitrile

Cat. No.: A255963

2D 3D

Structure of 425379-16-4 * Storage: Sealed in dry,Room Temperature

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Quality Control of [ 425379-16-4 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 425379-16-4 ]

Product Details of [ 425379-16-4 ]

CAS No. :	425379-16-4	MDL No. :	MFCD07368773
Formula :	C₇H₃BrFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBECKESJFGWYFN-UHFFFAOYSA-N
M.W :	200.01	Pubchem ID :	2783393
Synonyms :

Calculated chemistry of [ 425379-16-4 ] Expand+

Safety of [ 425379-16-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 425379-16-4 ]

* 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.

Downstream synthetic route of [ 425379-16-4 ]

[ 425379-16-4 ] Synthesis Path-Downstream 1~24

1
[ 425378-68-3 ]
[ 425379-16-4 ]
[ 425379-17-5 ]

Yield	Reaction Conditions	Operation in experiment
		2-Bromo-3-fluorobenzonitrile (2.50 g, 12.5 mmol) was coupled to 2-(2-fluoro-5-nitrophenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane as described in Example 1 to give 6,2'-difluoro-5'-nitrobiphenyl-2-carbonitrile as a black solid: 1H NMR (360 MHz, CDCl3) delta 7.40-7.44 (1H, m), 7.47-7.52 (1H, m), 7.59-7.67 (2H, m), 8.37-8.44 (2H, m).

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 35 - 38
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1582 - 1585
[3]Journal of Medicinal Chemistry,2006,vol. 49,p. 1235 - 1238
[4]Patent: US2003/55060,2003,A1

2
[ 115661-37-5 ]
[ 425379-16-4 ]

Yield	Reaction Conditions	Operation in experiment
53%		To a solution of 2-amino-3-fluorobenzonitrile (17.07 g, 0.125 mol) in 1,4-dioxane (20 ml) was added 48% aqueous hydrobromic acid (200 ml) and the solution was cooled to 0C before adding dropwise a solution of sodium nitrite (9.95 g, 0.144 mol) in water (22 ml) over 35 min so that the temperature did not rise above 3C. The resulting mixture was stirred at 2-3C for 2 h then poured onto a cooled (5C) solution of copper (I) bromide (26.98 g, 0.188 mol) in 48% hydrobromic acid (100 ml). The mixture was stirred for 10 min then heated to 50C over 1 h. The mixture was cooled to ambient temperature, diluted with water (11) and extracted with diethyl ether (2 x 500 ml). The combined organic extracts were washed with 1 M aqueous Na2SO3 (500 ml), then saturated aqueous NH4C1 (200 ml), dried (MgSO4), and evaporated to give a brown oil/solid. Purification by chromatography (silica gel, 10% EtOAc/isohexane) and trituration of a mixed fraction with isohexane afforded 13.22 g (53%) of 2-bromo-3- fluorobenzonitrile as a pale yellow solid : 1H NMR (360 MHz, CDCl3) 5 7.62-7. 68 (1H, m), 7.74-7. 85 (1H, ddd, J 9, 9,1), 7.74-7. 85 (1H, ddd, J 8, 1, 1).
		2-Amino-3-fluorobenzonitrile (9.8 g, 71.9 mmol) was bromo-deaminated as described in Example 1 to afford 2-bromo-3-fluorobenzonitrile as a pale brown solid: 1H NMR (360 MHz, CDCl3) delta 7.62-7.68 (1H, m), 7.74-7.85 (1H, ddd, J 9, 9, 1 Hz), 7.74-7.85 (1H, ddd, J 8, 1, 1 Hz).

Reference： [1]Patent: WO2003/93272,2003,A1 .Location in patent: Page/Page column 36-37
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 1235 - 1238
[3]Patent: US2003/55060,2003,A1

3
[ 21524-39-0 ]
[ 425379-16-4 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 1235 - 1238

4
[ 425379-16-4 ]
[ 425379-21-1 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 1235 - 1238
[2]Journal of Organic Chemistry,2005,vol. 70,p. 5938 - 5945
[3]Patent: WO2011/11712,2011,A1

5
[ 425379-16-4 ]
TPA₀₂₃B [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 1235 - 1238
[2]Journal of Organic Chemistry,2005,vol. 70,p. 5938 - 5945
[3]Journal of Organic Chemistry,2005,vol. 70,p. 5938 - 5945
[4]Journal of Organic Chemistry,2005,vol. 70,p. 5938 - 5945

6
[ 425379-16-4 ]
[ 425379-18-6 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 1235 - 1238

7
[ 425379-16-4 ]
[ 488799-60-6 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 1235 - 1238

8
[ 425379-16-4 ]
3',5'-dibromo-6,2'-difluoro-biphenyl-2-carbonitrile [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 5938 - 5945

10
[ 731817-89-3 ]
[ 425379-16-4 ]
[ 731817-94-0 ]

Yield	Reaction Conditions	Operation in experiment
29%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80℃; for 18h;	The product of Example 12 step a) (1.00 g, 4.57 mmol) and 2-BROMO- 3-FLUOROBENZONITRILE (0.91 g, 4.57 mmol) were suspended in 1, 2- dimethoxyethane (20 ml) and 2 N sodium carbonate (10 ml) and the mixture degassed with nitrogen for 30 min. TETRAKIS-TRIPHENYLPHOSPHINE palladium (0) (211 mg, 0.18 mmol) was added and the mixture was heated at 80C for 18 h. The mixture was allowed to cool to ambient temperature, DILUTED WITH ETHYL ACETATE (100 ML) AND WASHED WITH 2 N SODIUM HYDROXIDE solution (75 ml), water (50 ml) and brine (50 ml), dried over anhydrous sodium sulfate, filtered and evaporated to give a pale yellow oil. The oil was purified by flash column chromatography on silica eluting with 0-15% ETOAC/ISOHEXANE to give 0.39 g (29%) of the title compound as a colourless oil which solidified on standing: ON (400 MHz, CDCL3) 7.19 (1 H, ddd, J 8.0, 8.0, 1.0), 7.34-7. 38 (1 H, m), 7.44 (1 H, td, J9.0, 1.4), 7.50-7. 56 (1 H, m), 7.61 (1 H, ddd, J7. 8, 1.0, 0.6), 7. 68-7. 72 (1 H, m).

Reference： [1]Patent: WO2004/65388,2004,A1 .Location in patent: Page 53

11
[ 425379-16-4 ]
[ 1287739-91-6 ]

Reference： [1]Patent: WO2011/47315,2011,A1

12
[ 425379-16-4 ]
C₂₃H₂₁F₂N₃ [ No CAS ]

Reference： [1]Patent: WO2011/47315,2011,A1

13
[ 425379-16-4 ]
[ 1287738-95-7 ]

Reference： [1]Patent: WO2011/47315,2011,A1

14
[ 425379-16-4 ]
[ 1287739-88-1 ]

Reference： [1]Patent: WO2011/47315,2011,A1

15
[ 425379-16-4 ]
[ 1287739-55-2 ]

Reference： [1]Patent: WO2011/47315,2011,A1

16
[ 425379-16-4 ]
C₂₃H₁₂⁽²⁾H₉F₂N₃ [ No CAS ]

Reference： [1]Patent: WO2011/47315,2011,A1

17
[ 425379-16-4 ]
[ 1287738-83-3 ]

Reference： [1]Patent: WO2011/47315,2011,A1

18
C₂₂H₂₀⁽²⁾H₆BFN₂O₃ [ No CAS ]
[ 425379-16-4 ]
[ 1287738-81-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In tetrahydrofuran; water; at 60℃;Inert atmosphere;	Step 3. 2',6-Difluoro-5 '-(5 -(2-hydroxy- 1.1.1,3.3.3 - c -propan-2- ylV 1 H- benzo 1imidazol-l-yl biphenyl-2-carbonitrile (108): A mixture of lOu (1.7 g, 4.78 mmol), bis(pinacolato)diboron (1.47 g, 5.8 mmol) and KOAc (1.18 g, 12.0 mmol) in dioxane (30 mL) was purged with nitrogen for 5 minutes. Bis(triphenylphosphine)palladium(II)- dichloride (270 mg, 0.38 mmol) was added and the mixture was heated at 120 C overnight. The mixture was diluted with EtOAc (200 mL) and the solution was washed with water (2 x 30 mL) and brine, then dried (Na S04). After concentrating to dryness the material was dissolved in MeOH (30 mL) and concentrated to dryness again. The concentration step from MeOH was repeated a total of five times until about 2.1 g of a tan colored solid was obtained. This intermediate (2.1 g) was stirred in THF (20 mL) and water (10 mL) and was treated with 3-fluoro-2-bromo-l-cyanobenzene (1.2 g, 6 mmol) and K2C03 (1.5 g, 10.8 mmol). The mixture was purged with nitrogen for five minutes, then bis(di-t-butylphosphine) ferrocene palladium(II)dichloride (130 mg, 0.2 mmol) was added. The solution was heated at 60 C overnight. The cooled mixture was diluted with EtOAc (120 mL) and washed with water (30 mL). The organic phase was dried (Na2S04) and concentrated. The crude product was purified on an Analogix automated chromatography system eluting with 0-3% MeOH/CH2Cl2. The partially purified mixture was further purified on a reverse-phase CI 8 column eluting with 0-50% acetonitrile/water. The purest fractions were collected and concentrated to remove acetonitrile and the solid was isolated by filtration. This solid was passed through a short silica gel column eluting with 3% MeOH/CH2Cl2 to give 320 mg (17%) of 108 with 99.8% purity. 1H-NMR (300 MHz, CDC13): delta 1.89 (s, 1H), 7.42-7.44 (m, 0.19H), 7.45-7.47 (m, 0.65H), 7.47-7.50 (m, 0.76H), 7.51 (app d, J= 1.46, 0.33H), 7.53-7.67 (m, 6H), 7.99 (dd, J= 0.7, 1.7, 1H), 8.12 (s, 1H). 13C-NMR (75 MHz, CDC13): delta 109.95, 116.31, 117.79, 118.11, 120.75, 121.05, 121.32, 127.03, 127.15, 127.38, 129.32, 129.37, 131.15, 131.27, 132.53, 142.47, 143.92, 144.65, 158.05, 161.41. HPLC (method: Waters Atlantis T3 2.1 column 2.1 x 50 mm 3mu?iota - gradient method 5-95% ACN + 0.1% formic acid in 14 min with 4 min hold at 95% ACN+0.1% formic acid; wavelength: 305 nm):retention time: 5.85 min; 99.8% purity. MS (M+H): 396.3. Elemental Analysis(C^HnDgFa^O): Calculated: C=69.87, H=4.33, F=9.61, N=10.63. Found: C=79.27, H=4.05, F=9.63, N=10.53.

Reference： [1]Patent: WO2011/47315,2011,A1 .Location in patent: Page/Page column 46-47

19
C₂₂H₂₆BFN₂O₃ [ No CAS ]
[ 425379-16-4 ]
[ 1287738-90-2 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In tetrahydrofuran; water; at 60℃;Inert atmosphere;	Step 4. 26-Difluoro-5'-(5-(2-hydroxypropan-2-yl -lH-benzo["( 1imidazol-l- yl)biphenyl-2-carbonitrile (Compound 111): A mixture of lOw (1.52 g, 4.3 mmol), bis(pinacolato)-diboron (1.3 g, 5.2 mmol) and KOAc (1.05 g, 10.75 mmol) in dioxane (30 mL) was purged with nitrogen for 5 minutes. Bis(triphenylphosphine)palladium(II)dichloride (241 mg, 0.34 mmol) was added and the mixture was heated at 100 C overnight. The mixture was diluted with EtOAc (100 mL) and the organic solution was washed with water (2 x 30 mL) and then brine, dried (Na2S04), and concentrated. MeOH (30 mL) was added and the solution was concentrated to dryness again. The concentration step from MeOH was repeated a total of four times until a tan colored solid was obtained. This crude solid was dissolved in THF (20 mL) and water (10 mL). 3-Fluoro-2-bromo-cyanobenzene (1.2 g, 6 mmol) was added, followed by K2C03 (1.5 g, 10.8 mmol), and the mixture was purged with nitrogen for 5 minutes. Bis(di-t-butylphosphine)ferrocene palladium(II)dichloride (140 mg, 0.22 mmol) was added and the solution was heated at 60 C overnight. The cooled mixture was diluted with EtOAc (120 mL) and washed with water (30 mL). The organic phase was dried (Na2S04) and concentrated. The crude product was purified on an Analogix automated chromatography system eluting with 0-3% MeOH/CH2Cl2. The partially purified mixture was further purified on a reverse-phase CI 8 column eluting with 0-50% acetonitrile/water. The purest fractions were collected and concentrated to remove acetonitrile and the solid was isolated by filtration. This solid was further passed through a silica gel column eluting with 3% MeOH/CH2Cl2 to give 370 mg (22%) of 111. 1H-NMR (300 MHz, CDC13): delta 1.67 (s, 6H), 7.43-7.51 (m, 2H), 7.54-7.68 (m, 6H), 8.00-8.01 (m, 1H), 8.11 (s, 1H). 13C-NMR (75 MHz, CDC13): delta 32.14, 72.65, 109.93, 114.81, 1 14.87, 1 16.31, 116.63, 1 16.69, 117.78, 118.10, 120.76, 121.03, 121.05, 121.26, 121.37, 125.59, 125.85, 127.02, 127.14, 127.34, 127.36, 129.32, 129.37, 131.16, 131.28, 132.48, 132.68, 132.73, 142.44, 143.83, 144.79, 157.19, 158.06, 160.54, 161.40. HPLC (method: Waters Atlantis T3 2.1 column 2.1 x 50 mm 3muiotaeta - gradient method 5-95% ACN + 0.1% formic acid in 14 min with 4 min hold at 95% ACN+0.1% formic acid; wavelength: 305 nm): retention time: 5.87 min; 99.7% purity. MS (M+H): 390.3. Elemental Analysis (C23Hi7F2N30): Calculated: C=70.94, H=4.40, N=10.79, F=9.76. Found: C=66.24, H=4.10, N= 9.90, F=8.95.

Reference： [1]Patent: WO2011/47315,2011,A1 .Location in patent: Page/Page column 54-55

20
[ 376584-63-3 ]
[ 425379-16-4 ]
[ 1293285-70-7 ]

Yield	Reaction Conditions	Operation in experiment
19%	With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 2h;Inert atmosphere; Reflux; Sealed vessel;	2-Bromo-3-fluorobenzonitrile (1 .0 g, 5.0 mmol) and (1 H-pyrazol-5-yl)boronic acid (647 mg, 4.6 mmol) were combined and dissolved in degassed DME (15 ml_) then treated with NaHCO3 (1260 mg, 8.4 mmol) in water and the reaction purged with bubbling N2 for 5 minutes. The reaction was treated with Pd(PPh3) (288 mg, 0.2 mmol) and then purged with bubbling for 5 minutes in a sealed vessel and then heated to reflux for 2 h. Cooled to 23 °C filtered and solid rinsed with EtOAc and the layers separated. The organic layers were combined, dried and concentrated under reduced pressure.Chromatography (0-30percent ethyl acatate / hexanes) afforded 3-fluoro-2-(1 H- pyrazol-5-yl)benzonitrile (178 mg,19percent).
19%	With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 2h;Inert atmosphere; Reflux;	Intermediate 83: 3-Fluoro-2-(1 H-pyrazol-5-yl)benzoic acid.Method A:Step A: 2-Bromo-3-fluorobenzonitrile (1 .0 g, 5.0 mmol) and (1 H-pyrazol-5-yl)boronic acid (647 mg, 4.6 mmol) were combined and dissolved in degassed DME (15 mL) then treated with NaHC03 (1260 mg, 8.4 mmol) in water and the reaction purged with bubbling N2 for 5 minutes. The reaction was treated with Pd(PPh3)4 (288 mg, 0.2 mmol) and then purged with bubbling for 5 minutes in a sealed vessel and then heated to reflux for 2 h. The reaction was then cooled to 23 °C filtered and the solids were rinsed with EtOAc and the layers separated. The organic layers were combined, dried and concentrated under reduced pressure. Chromatography (0-30percent ethyl acatate / hexanes) afforded 3-fluoro-2-(1 H-pyrazol-5-yl)benzonitrile (178 mg,19percent).

Reference： [1]Patent: WO2011/50200,2011,A1 .Location in patent: Page/Page column 94
[2]Patent: WO2012/145581,2012,A1 .Location in patent: Page/Page column 90-91

21
[ 425379-16-4 ]
[ 1293285-68-3 ]

Reference： [1]Patent: WO2011/50200,2011,A1
[2]Patent: WO2012/145581,2012,A1

22
[ 1352240-49-3 ]
[ 425379-16-4 ]
[ 1352240-50-6 ]

Yield	Reaction Conditions	Operation in experiment
	With dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); caesium carbonate; In water; toluene; at 80℃; for 1h;	(4aS,5S)-1-(4-Fluorophenyl)-4a-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,4,4a,5,6,7-hexahydrocyclopenta[f]indazol-5-ol (13) (200 mg, 0.456 mmol), <strong>[425379-16-4]2-bromo-3-fluorobenzonitrile</strong> (91 mg, 0.456 mmol), 1,1'-bis(di-tert-butylphosphino)ferrocene palladium dichloride (30 mg, 0.046 mmol), and Cs2CO3 (446 mg, 1.37 mmol) in degassed toluene(0.9 mL)/water (0.3 mL) were heated at 80 C for 1 h. The reaction was quenched with water and extracted with EtOAc (×3). The combined organic extracts were dried over MgSO4, filtered, and concentrated in vacuo. The residue was purified by flash chromatography on Silica, eluting with a gradient of 0-100% EtOAc in hexanes to afford 14 (139 mg, 71%) as a white solid; 1H NMR (CDCl3, 500 MHz): delta 7.50 (s, 1H), 7.44-7.40 (m, 3H), 7.33-7.25 (m, 2H), 7.17 (t, J = 8.3 Hz, 2H), 6.15 (s, 1H), 3.18 (td, J = 12.7, 4.5 Hz, 1H), 2.97 (td, J = 12.6, 4.8 Hz, 1H), 2.84 (d, J = 15.4 Hz, 1H), 2.65 (dd, J = 19.0, 9.8 Hz, 1H), 2.53-2.42 (m, 2H), 2.34-2.26 (m, 1H), 2.07-1.98 (m, 1H), 1.88-1.80 (m, 1H), 1.75-1.67 (m, 1H), 1.17 (s, 3H), 0.90-0.82 (m, 1H); MS (ESI): m/z = 432.09 (MH+), 100% pure by LC-MS.

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 7374 - 7386

23
[ 124-41-4 ]
[ 425379-16-4 ]
[ 1261816-95-8 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 3135 - 3143

24
[ 108-95-2 ]
[ 425379-16-4 ]
C₁₃H₈BrNO [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 3135 - 3143

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Technical Information

• Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blaise Reaction • Blanc Chloromethylation • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Ritter Reaction • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Thorpe-Ziegler Reaction • Vilsmeier-Haack Reaction

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
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

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.81
TPSA :	23.79 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.54

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

Log S (ESOL) :	-3.05
Solubility :	0.176 mg/ml ; 0.000881 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.535 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0481 mg/ml ; 0.00024 mol/l
Class :	Soluble

[ CAS No. 425379-16-4 ] 2-Bromo-3-fluorobenzonitrile

Quality Control of [ 425379-16-4 ]

Related Doc. of [ 425379-16-4 ]

Product Details of [ 425379-16-4 ]

Calculated chemistry of [ 425379-16-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 425379-16-4 ]

Application In Synthesis of [ 425379-16-4 ]

[ 425379-16-4 ] Synthesis Path-Downstream 1~24

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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