[ CAS No. 40691-33-6 ] {[proInfo.proName]}

Name: 40691-33-6|Dichlorobis(tri-o-tolylphosphine)palladium(II)|98%
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SKU: A175408
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Quality Control of [ 40691-33-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40691-33-6 ]

SDS Specification

Alternatived Products of [ 40691-33-6 ]

Product Details of [ 40691-33-6 ]

CAS No. :	40691-33-6	MDL No. :	MFCD00274659
Formula :	C₄₂H₄₂Cl₂P₂Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTYPIDNRISCWQY-UHFFFAOYSA-L
M.W :	786.06	Pubchem ID :	10876480
Synonyms :

Calculated chemistry of [ 40691-33-6 ]

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	211.8
TPSA :	27.18 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.01
Log Po/w (WLOGP) :	10.12
Log Po/w (MLOGP) :	9.54
Log Po/w (SILICOS-IT) :	6.99
Consensus Log Po/w :	7.93

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.08
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.62
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.0000016 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.23

Safety of [ 40691-33-6 ]

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

Application In Synthesis of [ 40691-33-6 ]

* 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 [ 40691-33-6 ]
Downstream synthetic route of [ 40691-33-6 ]

[ 40691-33-6 ] Synthesis Path-Upstream 1~3

1
[ 1426671-32-0 ]
[ 74-88-4 ]
[ 40691-33-6 ]

Reference： [1] Patent: WO2013/33116, 2013, A1, . Location in patent: Page/Page column 125; 126

2
[ 6163-58-2 ]
[ 40691-33-6 ]

Reference： [1] Journal of Organometallic Chemistry, 2008, vol. 693, # 6, p. 1117 - 1126
[2] Patent: CN103772444, 2016, B, . Location in patent: Paragraph 0209; 0210; 0215; 0221; 0226; 0231; 0236

3
[ 40691-33-6 ]
[ 6163-58-2 ]
[ 69861-71-8 ]

Reference： [1] European Journal of Inorganic Chemistry, 1998, # 1, p. 29 - 35

[ 40691-33-6 ] Synthesis Path-Downstream 1~29

1
[ 40691-33-6 ]
[ 157930-09-1 ]
[ 1021176-44-2 ]

Reference： [1]Journal of Organometallic Chemistry,2008,vol. 693,p. 1117 - 1126

2
[ 6163-58-2 ]
palladium dichloride [ No CAS ]
[ 40691-33-6 ]

Yield	Reaction Conditions	Operation in experiment
	In acetone; acetonitrile; at 20℃;	In a 100 mL reaction flask, 0.1773 g of palladium dichloride (1 mmol) and 50 mL of acetonitrile were added, While stirring at room temperature to form a red solution, 0.9131 g of tris (o-methylphenyl) phosphine (3 mmol) and 50 mL of acetone were added to form a yellow clear solution, And gradually lemon yellow solid precipitation; the lemon yellow solid was suction filtered, washed with acetone, Bis (tris (o-methylphenyl) phosphine) palladium dichloride was obtained. The bis (tris (o-methylphenyl) phosphine) palladium dichloride was dissolved in a solution of 0.27 g of tris (o-tolyl) phosphine P With stirring, 0.071 g of sodium hydroxide (1.79 mmol) and 8 mL of absolute ethanol were added, The reaction was warmed to 90 C for 5h to give a yellow-green product; The yellow-green product was mixed with 2.5 mmol of p-bromotoluene, In 20mL of toluene at room temperature for 5h, then transfer toluene, The resulting solid was recrystallized from methylene chloride / n-hexane, The product was obtained as a yellow solid in 58.7% yield

Reference： [1]Journal of Organometallic Chemistry,2008,vol. 693,p. 1117 - 1126
[2]Patent: CN103772444,2016,B .Location in patent: Paragraph 0209; 0210; 0215; 0221; 0226; 0231; 0236

3
[ 40691-33-6 ]
[ 109-89-7 ]
[ 157076-54-5 ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 5969 - 5970

4
[ 40691-33-6 ]
[ 1067-24-9 ]
[ 157076-53-4 ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 5969 - 5970

5
[ 40691-33-6 ]
[ 1066-87-1 ]
[ 157076-54-5 ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 5969 - 5970

6
[ 40691-33-6 ]
[ 6163-58-2 ]
[ 69861-71-8 ]

Reference： [1]European Journal of Inorganic Chemistry,1998,p. 29 - 35

7
[ 40691-33-6 ]
[ 124-40-3 ]
[ 157076-53-4 ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 5969 - 5970

8
[ 40691-33-6 ]
[ 131242-36-9 ]
[ 1021176-40-8 ]

Reference： [1]Journal of Organometallic Chemistry,2008,vol. 693,p. 1117 - 1126

9
[ 2637-34-5 ]
[ 40691-33-6 ]
[ 1021176-46-4 ]

Reference： [1]Journal of Organometallic Chemistry,2008,vol. 693,p. 1117 - 1126

10
[ 40691-33-6 ]
[ 46184-97-8 ]
[ 1218949-03-1 ]

Reference： [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 315 - 322

11
[ 45798-02-5 ]
[ 40691-33-6 ]
[ 1218949-05-3 ]

Reference： [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 315 - 322

12
[ 5430-77-3 ]
[ 40691-33-6 ]
[ 1218949-08-6 ]

Reference： [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 315 - 322

13
[ 1426671-32-0 ]
[ 74-88-4 ]
[ 40691-33-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; In 1-methyl-pyrrolidin-2-one; mineral oil; at 90℃; for 1h;	(Boc)20 (535 mg, 2.45 mmol) was added to a stirred solution of 4-(3-(3-amino-4- methylphenyl)-1 ,2,4-oxadiazol-5-yl)butan-2-one (88c) (200 mg, 0.82 mmol) and DMAP (catalytical amount) in dichloromethane (2 mL). The reaction was stirred at room temperature overnight. The mixture was diluted with dichloromethane (20 mL) and washed with brine. The organic layers were combined, dried over Na2S04, filtered and concentrated to give 4-(3-(3-[bis[(1 ,1 -dimethylethoxy)carbonyl]amino]-4-methylphenyl)- 1 ,2,4-oxadiazol-5-yl)butan-2-one (139) (200 mg, 55% yield). MS m/z 468.1 (M+23)+. To a solution of 4-(3-(3-[bis[(1 ,1 -dimethylethoxy)carbonyl]amino]-4-methylphenyl)- 1 ,2,4-oxadiazol-5-yl)butan-2-one (139) (200 mg, 0.45 mmol) and TBAF (0.5 M in THF, 0.9 mL) in anydrous THF (2.5 mL) at 0 C was added trifluoromethyltrimethylsilane dropwise (excess) and the reaction was stirred to room temperature for 15 minutes. The reaction was checked by LCMS. More trifluoromethyltrimethylsilane was added dropwise until reaction was completed by LCMS. The reaction was quenched with water, then the solvent was removed and the crude product was dissolved in ethyl acetate. The organic phase was washed with water then brine and dried over anhydrous sodium sulfate. The crude product was purified by silica chromatography to yield 4-(3-(3-[bis[(1 ,1 - dimethylethoxy)carbonyl]amino]-4-methylphenyl)-1 ,2,4-oxadiazol-5-yl)-1 ,1 ,1 -trifluoro-2- methylbutan-2-ol (140) 1 H NMR (400MHz, CDCI3) delta 7.89 (d, J = 8.0 Hz, 1 H), 7.77 (s, 1 H), 7.32 (d, J = 8.0 Hz, 1 H), 3.16 (m, 2H), 2.16-2.44 (m, 5H), 1 .39 (m, 18H), 1 .24 (s, 3H). MS m/z 538.1 (M+23) +. To a solution of 4-(3-(3-[bis[(1 ,1 -dimethylethoxy)carbonyl]amino]-4-methylphenyl)- 1 ,2,4-oxadiazol-5-yl)-1 ,1 ,1 -trifluoro-2-methylbutan-2-ol (140) (27 mg, 0.052 mmol) in NMP (1 .0 mL) was added NaH (12.5 mg, 60% wt in mineral oil, 0.312 mmol) and Mel (44 mg, 0.312 mmol). The resulting mixture was heated at 90 C for 1 hour. The reaction was quenched with water and extracted with EtOAc. The organic layers were combined and concentrated to yield a residue which was dissolved in TFA (0.5 mL) and stirred at room temperature for 10 minutes. Then 2M aqueous Na2C03 (5 mL) was added and extrated with EtOAc. The organic layers were dried over Na2S04, filtered and concentrated to give crude 2-methyl-5-(5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1 ,2,4-oxadiazol-3-yl)aniline (141 ) which was used without further purification. MS m/z 344.1 (M+1 ) +.

Reference： [1]Patent: WO2013/33116,2013,A1 .Location in patent: Page/Page column 125; 126

14
[ 40691-33-6 ]
[ 171408-76-7 ]
C₉₂H₇₂Br₂P₂Pd₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 80℃; for 1h;	2'-bromo-9,9'-spirobi[fluorene] (8.2g, 20.74mmol) 1.5eq,<strong>[40691-33-6]bis(tri-o-tolylphosphine)palladium(II) dichloride</strong> (227mg, 0.29mmol), 0.02eq, Put 30ml of dry toluene was stirred for about 1 hour under reflux at 80 C. After cooled to room temperature and concentrated to obtain the compound 2A.
	In toluene; at 80℃; for 1h;	To a dried round flask was added 1.5 eq of 2-bromo-9,9'-spirobifluorene (8.2 g, 20.74 mmol), bis (tri-olso-tolylphosphine) palladium (II) dichloride (227 mg, 0.29 Mmol) and 30 ml of anhydrous toluene were placed, and the mixture was refluxed and stirred at 80 C for about 1 hour. The mixture was cooled to room temperature and then concentrated to obtain Compound 2A.

Reference： [1]Patent: KR2016/31468,2016,A .Location in patent: Paragraph 0102-0104
[2]Patent: KR2016/57018,2016,A .Location in patent: Paragraph 0081-0084

15
[ 40691-33-6 ]
2'-(4-bromophenyl)-9,9'-spirobi[fluorene] [ No CAS ]
C₁₀₄H₈₀Br₂P₂Pd₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 80℃; for 1h;	The dried round bottom flask was loaded with 2'-(4-bromophenyl)-9,9'-spirobi[fluorene] (3g, 6.3mmol), 1.5eq, <strong>[40691-33-6]bis(tri-o-tolylphosphine)palladium(II) dichloride</strong>(100mg, 0.12mmol), 0.02eq. Put 30ml of dry toluene was stirred for about 1 hour under reflux at 80 C. After cooled to room temperature and concentrated to obtain the compound 2B.

Reference： [1]Patent: KR2016/31468,2016,A .Location in patent: Paragraph 0105-0107

16
[ 40691-33-6 ]
[ 1008530-53-7 ]
C₁₁₂H₈₄Br₂P₂Pd₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 80℃; for 1h;	In a dry round bottom flask 2'-(6-bromo-2-naphthyl)-9,9'-spirobi[fluorene] (3g, 5.7mmol) 1.5eq, <strong>[40691-33-6]bis(tri-o-tolylphosphine)palladium(II) dichloride</strong> (90mg, 0.11mmol), 0.02eq. Put 30ml of dry toluene was stirred for about 1 hour under reflux at 80 C. After cooled to room temperature and concentrated to obtain the compound 2C.

Reference： [1]Patent: KR2016/31468,2016,A .Location in patent: Paragraph 0108-0110

17
[ 40691-33-6 ]
2'-bromo-7'-phenyl-9,9'-spirobi[fluorene] [ No CAS ]
C₁₀₄H₈₀Br₂P₂Pd₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 80℃; for 1h;	In a dry round bottom flask 2'-bromo-7'-phenyl-9,9'-spirobi[fluorene] (3g, 5.5mmol) 1.5eq, <strong>[40691-33-6]bis(tri-o-tolylphosphine)palladium(II) dichloride</strong> (90mg, 0.11mmol), 0.02eq. Put 30ml of dry toluene was stirred for about 1 hour under reflux at 80 C. After cooled to room temperature, concentrated to give Compound 2D.

Reference： [1]Patent: KR2016/31468,2016,A .Location in patent: Paragraph 0111-0113

18
[ 40691-33-6 ]
2'-bromo-7'-(2-naphthyl)-9,9'-spirobi[fluorene] [ No CAS ]
C₁₁₂H₈₄Br₂P₂Pd₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 80℃; for 1h;	2'-bromo-7'-(2-naphthyl)-9,9'-spirobi[fluorene] (3g, 5.1mmol) 1.5eq, <strong>[40691-33-6]bis(tri-o-tolylphosphine)palladium(II) dichloride</strong> (90mg, 0.11mmol), 0.02eq,Put 30ml of dry toluene was stirred for about 1 hour under reflux at 80C. After cooled to room temperature, it concentrated to give Compound 2E.

Reference： [1]Patent: KR2016/31468,2016,A .Location in patent: Paragraph 0114-0116

19
[ 40691-33-6 ]
2'-bromo-7'-(1-naphthyl)-9,9'-spirobi[fluorene] [ No CAS ]
C₁₁₂H₈₄Br₂P₂Pd₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 80℃; for 1h;	A dry round bottom flask 2'-bromo-7'-(1-naphthyl)-9,9'-spirobi[fluorene] (8.2g, 15.74mmol) 1.5eq, <strong>[40691-33-6]bis(tri-o-tolylphosphine)palladium(II) dichloride</strong> (230mg, 0.3 mmol), 0.02eq,Put 30ml of dry toluene was stirred for about 1 hour under reflux at 80C. After cooled to room temperature, it concentrated to give Compound 2F.

Reference： [1]Patent: KR2016/31468,2016,A .Location in patent: Paragraph 0117-0119

20
[ 40691-33-6 ]
[ 623-00-7 ]
[ 193001-39-7 ]

Yield	Reaction Conditions	Operation in experiment
54.6%		In a 100 mL reaction flask, 0.1773 g of palladium dichloride (1 mmol) and 50 mL of acetonitrile were added, When stirred at room temperature to form a red solution, 0.9131 g of tris (o-methylphenyl) phosphine (3 mmol) and 50 mL of acetone were added to form a yellow clear solution, And a lemon-yellow solid gradually precipitated; the lemon-yellow solid was suction filtered and washed with acetone to give bis (tris (o-methylphenyl) phosphine) palladium dichloride. The bis (tris (o-methylphenyl) phosphine) palladium dichloride was dissolved in a solution of 0.27 g of tris (o-tolyl) phosphine P Under stirring, 0.071 g of sodium hydroxide (1.79 mmol) and 8 mL of absolute ethanol were added and the mixture was heated to 90 C. for 5 h. To give a yellow-green product; the yellow-green product was mixed with 2.5 mmol of p-bromobenzonitrile, In 20mL toluene was stirred at room temperature for 5h, Then transfer toluene, The resulting solid was treated with dichloro Methane / n-hexane was recrystallized, The product was obtained as a yellow solid in 54.6% yield

Reference： [1]Patent: CN103772444,2016,B .Location in patent: Paragraph 0230; 0231

21
[ 40691-33-6 ]
[ 586-78-7 ]
[Pd[P(o-tolyl)3](p-C6H4NO2)(μ-Br)]2 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65.2%		In a 100 mL reaction flask, 0.1773 g of palladium dichloride (1 mmol) and 50 mL of acetonitrile were added, When stirred at room temperature to form a red solution, A solution of 0.9131 g of tris (o-methylphenyl) phosphine (3 mmol) and 50 mL of acetone was added to form a yellow clear solution and a lemon-yellow solid precipitated gradually; to the lemon yellow solid Line suction filtration, acetone washing, Bis (tris (o-methylphenyl) phosphine) palladium dichloride was obtained. The bis (tris (o-methylphenyl) phosphine) palladium dichloride was dissolved in 0.27 g of tris (o-tolyl) phosphine P Solution, With stirring, 0.071 g of sodium hydroxide (1.79 mmol) and 8 mL of absolute ethanol were added, Heated to 90 reaction 5h, Get yellowish green product; The yellow-green product was mixed with 2.5 mmol Bromoluene mixing, In 20mL of toluene at room temperature for 5h, then transfer toluene, The resulting solid was recrystallized from methylene chloride / n-hexane to give the product as a yellow solid in 65.2% yield

Reference： [1]Patent: CN103772444,2016,B .Location in patent: Paragraph 0210; 0235; 0236

22
[ 104-92-7 ]
[ 40691-33-6 ]
[ 176724-78-0 ]

Yield	Reaction Conditions	Operation in experiment
58.4%		In a 100 mL reaction flask, 0.1773 g of palladium dichloride (1 mmol) and 50 mL of acetonitrile were added, When stirred at room temperature to form a red solution, 0.9131 g of tris (o-methylphenyl) phosphine (3 mmol) and 50 mL of acetone were added to form a yellow clear solution, And a lemon-yellow solid gradually precipitated; the lemon-yellow solid was suction filtered and washed with acetone to give bis (tris (o-methylphenyl) phosphine) palladium dichloride. The bis (tris (o-methylphenyl) phosphine) palladium dichloride was dissolved in 0.27 g of tris (o-tolyl) phosphine P Toluene solution, With stirring, 0.071 g of sodium hydroxide (1.79 mmol) and 8 mL of absolute ethanol were added, Heated to 90 reaction 5h, Get yellowish green product; The yellow-green product was mixed with 2.5 mmol of p-bromomethoxybenzene, In 20mL of toluene at room temperature for 5h, then transfer toluene, The resulting solid was recrystallized from methylene chloride / n-hexane to give the product as a yellow solid, The yield is 58.4%

Reference： [1]Patent: CN103772444,2016,B .Location in patent: Paragraph 0220; 0221

23
[ 40691-33-6 ]
[ 106-38-7 ]
[ 6163-58-2 ]
[ 157076-55-6 ]

Yield	Reaction Conditions	Operation in experiment
58.7%		In a 100 mL reaction flask, 0.1773 g of palladium dichloride (1 mmol) and 50 mL of acetonitrile were added, While stirring at room temperature to form a red solution, 0.9131 g of tris (o-methylphenyl) phosphine (3 mmol) and 50 mL of acetone were added to form a yellow clear solution, And gradually lemon yellow solid precipitation; the lemon yellow solid was suction filtered, washed with acetone, Bis (tris (o-methylphenyl) phosphine) palladium dichloride was obtained. The bis (tris (o-methylphenyl) phosphine) palladium dichloride was dissolved in 0.27 g of tris (o-methylphenyl) phosphine P (o-tol) 3 (0.9 mmol) and 0.071 g of sodium hydroxide (1.79 mmol) and 8 mL of absolute ethanol were added with stirring, and the mixture was heated to 90 C. for 5 h to obtain yellow-green product; The yellow-green product was mixed with 2.5 mmol of p-bromotoluene, In 20mL of toluene at room temperature for 5h, then transfer toluene, The resulting solid was recrystallized from methylene chloride / n-hexane, The product was obtained as a yellow solid in 58.7% yield

Reference： [1]Patent: CN103772444,2016,B .Location in patent: Paragraph 0209; 0210

24
[ 40691-33-6 ]
[ 3972-65-4 ]
[ 176780-03-3 ]

Yield	Reaction Conditions	Operation in experiment
54.6%		In a 100 mL reaction flask, 0.1773 g of palladium dichloride (1 mmol) and 50 mL of acetonitrile were added, When stirred at room temperature to form a red solution, A solution of 0.9131 g of tris (o-methylphenyl) phosphine (3 mmol) and 50 mL of acetone was added to form a yellow clear solution and a lemon-yellow solid gradually precipitated; The lemon-yellow solid was suction-filtered, Acetone wash, Bis (tris (o-methylphenyl) phosphine) palladium dichloride was obtained. The bis (tris (o-methylphenyl) phosphine) palladium dichloride was dissolved in a solution of 0.27 g of tris (o-tolyl) phosphine P With stirring, 0.071 g of sodium hydroxide (1.79 mmol) and 8 mL of absolute ethanol were added, Heated to 90 reaction 5h, To obtain a yellow-green product; the yellow-green product was mixed with 2.5 mmol of p-bromobutylbenzene, stirred in 20 mL of toluene at room temperature for 5 h, and then toluene was transferred, The resulting solid with two Recrystallization from methyl chloride / n-hexane gave the product as a yellow solid in 54.6% yield

Reference： [1]Patent: CN103772444,2016,B .Location in patent: Paragraph 0214; 0215

25
[ 40691-33-6 ]
[ 1122-91-4 ]
[ 210693-74-6 ]

Yield	Reaction Conditions	Operation in experiment
62.5%		In a 100 mL reaction flask, 0.1773 g of palladium dichloride (1 mmol) and 50 mL of acetonitrile were added, When stirred at room temperature to form a red solution, 0.9131 g of tris (o-methylphenyl) phosphine (3 mmol) and 50 mL of acetone were added to form a yellow clear solution, And gradually lemon yellow solid precipitation; the lemon yellow solid was suction filtered, Acetone to give bis (tris (o-methylphenyl) phosphine) palladium dichloride. The bis (tris (o-methylphenyl) phosphine) palladium dichloride was dissolved in a solution of 0.27 g of tris (o-tolyl) phosphine P With stirring, 0.071 g of sodium hydroxide (1.79 mmol) and 8 mL of absolute ethanol were added, Heated to 90 reaction 5h, Get yellowish green product; The yellow-green product was mixed with 2.5 mmol of p-bromobenzaldehyde, In 20mL of toluene at room temperature for 5h, then transfer toluene, The resulting solid was recrystallized from methylene chloride / n-hexane, The product was obtained as a yellow solid in a yield of 62.5%

Reference： [1]Patent: CN103772444,2016,B .Location in patent: Paragraph 0225; 0226

26
[ 40691-33-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: tetrahydrofuran / 30 min 1.2: 3 h 2.1: Xantphos / dichloromethane / 30 min / 20 °C

Reference： [1]Zhang, Xue-Ying; Sun, Shi-Ping; Sang, Yue-Qian; Xue, Xiao-Song; Min, Qiao-Qiao; Zhang, Xingang [Angewandte Chemie - International Edition, 2023, vol. 62, # 37][Angew. Chem., 2023, vol. 135, # 37]

27
[ 40691-33-6 ]
[ 913744-90-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: tetrahydrofuran / 30 min 1.2: 3 h 2.1: Xantphos / dichloromethane / 30 min / 20 °C 3.1: tetrahydrofuran / 10 min / 20 °C / Glovebox

28
[ 40691-33-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: tetrahydrofuran / 30 min 1.2: 3 h 2.1: Xantphos / dichloromethane / 30 min / 20 °C 3.1: tetrahydrofuran / 10 min / 20 °C / Glovebox 4.1: tetrahydrofuran / 80 min / 20 °C / Glovebox; Cooling

29
[ 40691-33-6 ]
[ 407-25-0 ]
[ 1618649-95-8 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: dichlorobis(tri-O-tolylphosphine)palladium; trifluoroacetic anhydride In tetrahydrofuran Stage #2: In toluene

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P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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

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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

[ CAS No. 40691-33-6 ] {[proInfo.proName]}

Quality Control of [ 40691-33-6 ]

Related Doc. of [ 40691-33-6 ]

Product Details of [ 40691-33-6 ]

Calculated chemistry of [ 40691-33-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 40691-33-6 ]

Application In Synthesis of [ 40691-33-6 ]

[ 40691-33-6 ] Synthesis Path-Upstream 1~3

[ 40691-33-6 ] Synthesis Path-Downstream 1~29

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry