[ CAS No. 29848-59-7 ] {[proInfo.proName]}

Name: 29848-59-7|1-Bromo-3-(difluoromethyl)benzene|98%
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Quality Control of [ 29848-59-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 29848-59-7 ]

CAS No. :	29848-59-7	MDL No. :	MFCD07368984
Formula :	C₇H₅BrF₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJHIUQWUSQZMOL-UHFFFAOYSA-N
M.W :	207.02	Pubchem ID :	2769675
Synonyms :

Calculated chemistry of [ 29848-59-7 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.21
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0318 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0905 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0284 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.36

Safety of [ 29848-59-7 ]

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 [ 29848-59-7 ]

* 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 [ 29848-59-7 ]
Downstream synthetic route of [ 29848-59-7 ]

[ 29848-59-7 ] Synthesis Path-Upstream 1~5

1
[ 3132-99-8 ]
[ 29848-59-7 ]

Yield	Reaction Conditions	Operation in experiment
58%	With diethylamino-sulfur trifluoride In ethanol; dichloromethane at 20℃;	General procedure: To a flame dried flask containing a solution of aryl aldehyde (1.0 eq.) in DCM (1.0 M) at room temperature was added EtOH (5-100 μL) and DAST (1.7 eq.). The reaction was stirred over night at room temperature before it was quenched with aq. NaHCO3 (sat.) and extracted with DCM. The combined organic fractions were washed with brine, dried over MgSO4, evaporated to dryness and loaded onto a silica gel column for purification.
54%	With diethylamino-sulfur trifluoride In dichloromethane at 20℃; for 4 h;	Diethylaminosulfur trifluor e . g, 67.39 mmol) was added dropwise to a stirred solution of 3-bromobenzaldehyde (1 g, 5.40 mmol) in dichloromethane (10 mL). The mixture was stirred for four hours at room temperature, diluted with saturated sodium bicarbonate and extracted twice with dichloromethane. The combined organic layers were dried (Na₂SO₄) and concentrated to afford 1-bromo-3-(difluoromethyl)benzene (600 mg, 54percent) as a colorless liquid.

Reference： [1] Synlett, 2016, vol. 27, # 1, p. 25 - 28
[2] Patent: WO2015/171610, 2015, A2, . Location in patent: Paragraph 000525
[3] Journal of the American Chemical Society, 1971, vol. 93, # 19, p. 4715 - 4724
[4] Patent: US6344558, 2002, B1, . Location in patent: Example 9
[5] Patent: WO2018/115380, 2018, A1, . Location in patent: Page/Page column 96

2
[ 3429-52-5 ]
[ 591-18-4 ]
[ 29848-59-7 ]

Reference： [1] Organometallics, 2017, vol. 36, # 7, p. 1220 - 1223

3
[ 403-25-8 ]
[ 29848-59-7 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1970, vol. 6, p. 1436 - 1439[2] Zhurnal Organicheskoi Khimii, 1970, vol. 6, # 7, p. 1423 - 1426

4
[ 619-28-3 ]
[ 29848-59-7 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1970, vol. 6, p. 1436 - 1439[2] Zhurnal Organicheskoi Khimii, 1970, vol. 6, # 7, p. 1423 - 1426

5
[ 368-99-0 ]
[ 29848-59-7 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1970, vol. 6, p. 1436 - 1439[2] Zhurnal Organicheskoi Khimii, 1970, vol. 6, # 7, p. 1423 - 1426

[ 29848-59-7 ] Synthesis Path-Downstream 1~34

1
[ 3132-99-8 ]
[ 29848-59-7 ]

Yield	Reaction Conditions	Operation in experiment
58%	With diethylamino-sulfur trifluoride; In ethanol; dichloromethane; at 20℃;	General procedure: To a flame dried flask containing a solution of aryl aldehyde (1.0 eq.) in DCM (1.0 M) at room temperature was added EtOH (5-100 muL) and DAST (1.7 eq.). The reaction was stirred over night at room temperature before it was quenched with aq. NaHCO3 (sat.) and extracted with DCM. The combined organic fractions were washed with brine, dried over MgSO4, evaporated to dryness and loaded onto a silica gel column for purification.
54%	With diethylamino-sulfur trifluoride; In dichloromethane; at 20℃; for 4h;	Diethylaminosulfur trifluor e . g, 67.39 mmol) was added dropwise to a stirred solution of 3-bromobenzaldehyde (1 g, 5.40 mmol) in dichloromethane (10 mL). The mixture was stirred for four hours at room temperature, diluted with saturated sodium bicarbonate and extracted twice with dichloromethane. The combined organic layers were dried (Na2SO4) and concentrated to afford 1-bromo-3-(difluoromethyl)benzene (600 mg, 54%) as a colorless liquid.
	With diethylamino-sulfur trifluoride; In dichloromethane; at 20℃; for 16h;	3-Bromo benzaldehyde C-1 c (5.0 g, 27.0 mmol, 1.0 equiv.) is dissolved in DCM (50 mL). Then DAST (7.4 g, 46.0 mmol, 1 .7 equiv.) is added slowly and the reaction mixture stirred for 16 h at rt. The progress of the reaction is monitored by TLC. The reaction mixture is quenched with saturated NaHC03, extracted with DCM, dried over Na2S04 and the solvent removed under reduced pressure giving the desired product B-1 b (product confirmed by NMR).

Reference： [1]Synlett,2016,vol. 27,p. 25 - 28
[2]Patent: WO2015/171610,2015,A2 .Location in patent: Paragraph 000525
[3]Journal of the American Chemical Society,1971,vol. 93,p. 4715 - 4724
[4]Patent: US6344558,2002,B1 .Location in patent: Example 9
[5]Patent: WO2018/115380,2018,A1 .Location in patent: Page/Page column 96

2
[ 368-99-0 ]
[ 29848-59-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1970,vol. 6,p. 1436 - 1439
Zhurnal Organicheskoi Khimii,1970,vol. 6,p. 1423 - 1426

3
[ 403-25-8 ]
[ 29848-59-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1970,vol. 6,p. 1436 - 1439
Zhurnal Organicheskoi Khimii,1970,vol. 6,p. 1423 - 1426

4
[ 619-28-3 ]
[ 29848-59-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1970,vol. 6,p. 1436 - 1439
Zhurnal Organicheskoi Khimii,1970,vol. 6,p. 1423 - 1426

6
concentrated sodium hydroxide [ No CAS ]
[ 3132-99-8 ]
[ 51690-03-0 ]
[ 29848-59-7 ]
[ 197145-32-7 ]

Yield	Reaction Conditions	Operation in experiment
44%	With hydrogenchloride; n-butyllithium; diethylaminosulfur trifluoride; In tetrahydrofuran; hexane; dichloromethane;	Example 9 (2RS,3RS)-3-(3-difluoromethylphenyl)-1-dimethylamino-2-methylpentan-3-ol Hydrochloride(8) 7.0 g (34 mmole) <strong>[29848-59-7]1-bromo-3-difluoromethylbenzene</strong>, prepared from 3-bromobenzaldehyde and diethylaminosulphur trifluoride in dichloromethane according to Org. React. 35, 513 (1988) were dissolved in 110 ml of dry tetrahydrofuran and cooled to -75 C. After the addition of 21.12 ml (34 mmole) of a 1.6 molar solution of n-butyllithium in hexane the mixture was stirred for one hour at -75 C. 4.8 g (34 mmole) 1-dimethylamino-2-methylpentan-3-one dissolved in 15 ml of dry tetrahydrofuran were then added dropwise. The reaction mixture was warmed to room temperature over 2.5 hours. Work-up was effected by the drop-wise addition of 65 ml of 5% hydrochloric acid with cooling in an ice bath, so that the internal temperature did not exceed 15 C. After phase separation the organic phase was extracted with 40 ml of 5% hydrochloric acid. The combined aqueous phases were washed twice with 50 ml ether. In order to release the base, the mixture was added to concentrated sodium hydroxide solution and extracted with dichloromethane. 7.8 g of crude product were obtained in this manner and was introduced on to a 7*40 cm column packed with silica gel. Elution with 1:1 ethyl acetate/methanol gave 4.89 g of base, from which 4.6 g of hydrochloride (8) (44% theoretical) with a melting point of 194-195 C. was obtained with trimethylchlorosilane/water in 2-butanone.
	With hydrogenchloride; n-butyllithium; diethylaminosulfur trifluoride; In tetrahydrofuran; hexane;	1st step (2RS,3RS)-3-(3-difluoromethyl-phenyl)-1-dimethylamino-2-methyl-pentan-3-ol hydrochloride (12) 7.0 g (34 mmole) <strong>[29848-59-7]1-bromo-3-difluoromethyl-benzene</strong>, prepared from 3-bromobenzaldehyde and diethylaminosulphur trifluoride as described in Org. React. 35, 513 (1988), were dissolved in 110 ml of dry tetrahydrofuran and cooled to -75 C. After adding 34 mmole of a 1.6 molar n-butyllithium solution in hexane, the mixture was stirred for one hour at -75 C. 4.8 g (34 mmole) (2RS)-1-dimethylamino-2-methyl-pentan-3-one, dissolved in 15 ml of dry tetrahydrofuran, were then added drop-wise. The reaction mixture was warmed to room temperature over 2.5 hours. For the work-up, 65 ml of 5% hydrochloric acid were added drop-wise, whilst cooling in an ice bath, so that the internal temperature did not exceed 15 C. After phase separation, the organic phase was extracted with 40 ml of 5% hydrochloric acid. The combined aqueous phases were washed twice with 50 ml ether. The batch was treated with concentrated sodium hydroxide solution in order to release the base, and was extracted with dichloromethane. In this manner, 7.8 g of crude product were obtained, and were introduced on to a column packed with silica gel. Elution with 1:1 ethyl acetate/methanol gave 4.89 g of base, from which 4.6 g (44% theoretical) of hydrochloride (12), which had a melting point of 194-195 C., was obtained with trimethylchlorosilane/water in 2-butanone.

Reference： [1]Patent: US6248737,2001,B1
[2]Patent: US5811582,1998,A

7
[ 29848-59-7 ]
[ 68-12-2 ]
[ 945004-44-4 ]

Yield	Reaction Conditions	Operation in experiment
74%		A. 3-(Difluoromethyl)benzaldehyde.; 3-(Difluoromethyl)-l-bromobenzene(1.0 g, 4.83 mmol) was dissolved in anhydrous tetrahydrofuran (20 mL) and cooled to -78 0C. n-Butyl lithium (1.6M, 3.2 mL, 5.07 mmol) was added and the reaction stirred for 30 min. Dimethylformamide (1 mL) was added and the solution was allowed to warm to room temperature. The reaction was quenched with saturated sodium bicarbonate, extracted with diethyl ether (2x75 mL), and dried with sodium sulfate. Purification by flash chromatography (20% EtOAc in Hex) afforded a yellow oil (560 mg, 3.58 mmol, 74%). MS (ESI) m/z 157.1 [M+ 1]+.

Reference： [1]Patent: WO2008/51494,2008,A1 .Location in patent: Page/Page column 130

8
[ 51690-03-0 ]
[ 29848-59-7 ]
(2RS,3RS)-3-(3-difluoromethylphenyl)-1-dimethylamino-2-methylpentan-3-ol [ No CAS ]

Reference： [1]Patent: US6344558,2002,B1 .Location in patent: Example 9

9
[ 29848-59-7 ]
[ 95-51-2 ]
C₁₃H₁₁F₂N [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 5054 - 5058

10
[ 1242446-33-8 ]
[ 29848-59-7 ]
[ 1242446-34-9 ]

Yield	Reaction Conditions	Operation in experiment
36%	With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 60℃;Inert atmosphere;	A mixture of 2-(methoxycarbonyl)quinolin-8-ylboronic acid (31; 2.79 g, 12.1 mmol), l-bromo-3-(difluoromethyl)benzene (2.5 g,12.1 mmol), K2CO3 (5.0 g, 36.3 mmol) and PdCl2dppf (1.0 mg, 1.21 mmol) in dioxane (20.OmL) and water (2 mL) was stirred at 600C overnight under nitrogen. The resulting mixture was extracted with dichloromethane from water. The organic layer was dried over sodium sulfate, concentrated and purified via silica gel column chromatography (petroleum ether : ethyl acetate 20:1 to 10:1) to give methyl- 8- (3- (difluoromethyl)phenyl)quinoline-2-carboxylate 32 as a yellow solid (1.36 mg, 36%). MS calcd for Ci8Hi3F2NO2: 313.3; found: 314 [M+l].

Reference： [1]Patent: WO2010/101949,2010,A1 .Location in patent: Page/Page column 118

11
[ 69555-14-2 ]
[ 29848-59-7 ]
[ 1245623-20-4 ]

Yield	Reaction Conditions	Operation in experiment
		Example 130A Ethyl amino[3-(difluoromethyl)phenyl]acetate Quantities of 1.0 g (4.83 mmol) of <strong>[29848-59-7]3-(difluoromethyl)phenyl bromide</strong>, 1.42 g (5.31 mmol) of ethyl N-(diphenylmethylene)glycinate, 0.19 ml (0.193 mmol) of a 1M solution of tri-tert-butylphosphane in toluene, 55 mg (0.10 mmol) of bis(dibenzylideneacetone)palladium(0), 3.08 g (14.49 mmol) of potassium phosphate and 6.04 ml (18.11 mmol) of 3M hydrochloric acid were heated under argon to 100 C. in 20 ml of degassed toluene, and stirred at this temperature overnight. A further 0.19 ml (0.193 mmol) of tri-tert-butylphosphane (1M solution in toluene) and 55 mg (0.10 mmol) of bis(dibenzylideneacetone)palladium(0) were added and the mixture was stirred at 100 C. for a further 24 h. The mixture was cooled to RT and filtered over celite. The celite was washed with a little toluene and the filtrate was freed from the solvent under reduced pressure. For elimination of the protecting group, the residue was taken up in 50 ml of acetonitrile and admixed with 15 ml of 3M hydrochloric acid. After 2 h, the acetonitrile fraction was removed on a rotary evaporator. The aqueous residue was diluted with water to a volume of approximately 150 ml and washed three times with diethyl ether. The aqueous phase was adjusted to a pH of 9 using 2M aqueous sodium carbonate solution and then extracted three times with dichloromethane. The combined organic phases were dried over sodium sulphate, filtered and freed from the solvent on a rotary evaporator. Drying in an HV gave 265 mg (6.46% of theory) of the title compound, in a purity of about 27%, which was reacted further without additional purification. LC/MS [Method 3]: Rt=0.63 min; m/z=230 (M+H)+.

Reference： [1]Patent: US2010/261771,2010,A1 .Location in patent: Page/Page column 53

12
[ 29848-59-7 ]
[ 73183-34-3 ]
2-(3-(difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In N,N-dimethyl-formamide; at 85℃; for 12h;Inert atmosphere;	Step 1) Preparation of 2-(3-(difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane: To a solution of <strong>[29848-59-7]1-bromo-3-(difluoromethyl)benzene</strong> (5.0 g, 24.2 mmol) in DMF (30 mL) was added bis(pinacolato)diboron (12.5 g, 50.0 mmol), KOAc (4.9 g, 50.0 mmol) and Pd(dppf)Cl2.CH2Cl2 (0.5 g, 2.4 mmol). The reaction mixture was stirred under nitrogen at 85 C for 12 hours, then the reaction was cooled to room temperature and water (20 mL) was added. The mixture was extracted with ethyl acetate (3 * 30 mL).The combined organic layers were dried over Na2SO4 and concentrated in vacuo, the residue was purified by silica gel column chromatography (petroleum ether : ethyl acetate=150:1) to obtain 2-(3-(difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (4.5 g, 74% yield). The following material were prepared in a similar fashion:
	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 90℃; for 21h;Inert atmosphere;	A stirred mixture of l-bromo-3-(difluoromethyl)benzene (0.86 g, 4.1 mmol), bis(pinacolato)diboron (1.27 g, 5.0 mmol), l, -bis(diphenylphosphino)ferrocene- palladium dichloride (0.34 g, 0.42 mmol), and potassium acetate (1.22 g, 12.5 mmol) in dry 1,4-dioxane (10.0 mL) was purged three times with argon and placed under vacuum three times. The mixture was heated to 90 C and monitored with LC-MS and TLC. After 21 h, the reactions were cooled to rt then filtered through celite. The organic solvent was removed under reduced pressure, and the residue was purified on silica gel (0-10% EtOAc in hexanes) to yield a yellow liquid as 2-(3-(difluoromethyl)phenyl)-4,4,5,5-tetramethyl-l,3,2-dioxa- borolane. .H NMR (400 MHz, CDCI3) delta ppm 8.00 (2 H, m), 7.67 (1 H, m), 7.53(1 H, m), 6.66 (1 H, t), 1.42 (12 H, m).

Reference： [1]Patent: EP2273992,2016,B1 .Location in patent: Paragraph 0257; 0258
[2]Patent: WO2012/3283,2012,A1 .Location in patent: Page/Page column 171

13
[ 29848-59-7 ]
[ 1354286-56-8 ]

Reference： [1]Patent: WO2012/3283,2012,A1
[2]Patent: WO2012/3283,2012,A1

14
[ 29848-59-7 ]
4-(2,2-dioxido-3,4,7,8-tetrahydro-6,9-ethanopyrido[2,1-c][1,2,4]thiadiazin-9(6H)-yl)phenol [ No CAS ]
9-(4-(3-(difluoromethyl)phenoxy)phenyl)-3,4,6,7,8,9-hexahydro-6,9-ethanopyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61.2 mg	With 2-Picolinic acid; potassium phosphate; copper(l) iodide; In dimethyl sulfoxide; at 130℃; for 8h;Inert atmosphere;	To a mixture of 2-picolinic acid (16 mg), tripotassium phosphate (208 mg), <strong>[29848-59-7]1-bromo-3-(difluoromethyl)benzene</strong> (101 mg), 4-(2,2-dioxido-3,4,7,8-tetrahydro-6,9-ethanopyrido[2,1-c][1,2,4]thiadiazin-9(6H)-yl)phenol (100 mg) and DMSO (3 ml) was added copper(I) iodide (25 mg), and the mixture was stirred under a nitrogen atmosphere at 130C for 8 hr. After cooling to room temperature, water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by basic silica gel column chromatography (methanol/ethyl acetate), and crystallized from THF/IPE to give the title compound (61.2 mg) as white crystals. MS (API+), found: 433.1. 1H NMR (300 MHz, DMSO-d6) 5 1.72-1.86 (2H, m), 1.87-2.02 (4H, m), 2.06-2.21 (2H, m), 3.19-3.26 (2H, m), 3.77-3.85 (1H, m), 3.87-3.97 (2H, m), 6.81-7.24 (5H, m), 7.30-7.40 (3H, m), 7.49-7.62 (1H, m).

Reference： [1]Patent: EP2813508,2014,A1 .Location in patent: Paragraph 0500

15
[ 29848-59-7 ]
C₇H₄BrF₂⁽¹⁸⁾F [ No CAS ]

Reference： [1]Synlett,2016,vol. 27,p. 25 - 28

16
[ 29848-59-7 ]
1-bromo-3-[bromo(difluoro)methyl]benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39%	With N-Bromosuccinimide; In tetrachloromethane;Inert atmosphere; Irradiation;	General procedure: Degassed CCl4 (0.33 M) was added to a two-necked round bottomed flask fitted with an air condenser, containing the appropriate difluoromethyl arene (1.0 eq.) and N-bromosuccinimide (1.7 eq.) under an argon atmosphere. Reaction was subjected to irradiation by 300 W sun lamp for 18 - 20 h before being diluted with DCM, washed with aq. Na2S2O3 (sat.), water (10 mL), brine, dried over MgSO4 and filtered. The crude product was loaded onto Celite and purified by flash column chromatography.

Reference： [1]Synlett,2016,vol. 27,p. 25 - 28

17
[ 29848-59-7 ]
3-(difluoromethyl)benzenesulfonyl chloride [ No CAS ]

Reference： [1]Patent: WO2015/171610,2015,A2

18
[ 29848-59-7 ]
methyl (S,E)-3-(6-(2-chloro-6-(trifluoromethyl)styryl)-4-((3-(difluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoate [ No CAS ]

Reference： [1]Patent: WO2015/171610,2015,A2

19
[ 29848-59-7 ]
[ 100-53-8 ]
benzyl-(3-(difluoromethyl)phenyl)sulfane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 110℃; for 3h;	A mixture of 1-bromo-3 yl)benzene (600 mg, 2.90 mmol), phenylmethanethiol (397 mg, 3.20 mmol), N,N-diisopropylethylamine (751 mg, 5.81 mmol), [1,1?-bis(diphenylphosphino)ferrocene]dichloropalladium(II) dichloromethane complex (133 mg, 0.15 mmol), 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (174 mg, 0.30 mmol), and toluene (20 mL) was stirred for three hours at 110 C. The mixture was concentrated and the resulting residue was purified via MPLC eluting with 5% ethyl acetate in petroleum ether to afford benzyl(3-(difluoromethyl)phenyl)sulfane (200 mg, 28%) as a colorless oil.

Reference： [1]Patent: WO2015/171610,2015,A2 .Location in patent: Paragraph 000526

20
[ 29848-59-7 ]
2-(3-(difluoromethyl)phenyl)-N-(thiazol-2-yl)quinoline-8-carboxamide [ No CAS ]

Reference： [1]Patent: EP2273992,2016,B1

21
[ 29848-59-7 ]
2-(3-(difluoromethyl)phenyl)quinoline-8-carboxylic acid [ No CAS ]

Reference： [1]Patent: EP2273992,2016,B1

22
[ 3429-52-5 ]
[ 591-18-4 ]
[ 29848-59-7 ]

Reference： [1]Organometallics,2017,vol. 36,p. 1220 - 1223

23
[ 17455-13-9 ]
[ 29848-59-7 ]
[ 67459-71-6 ]
[ 877-07-6 ]
C₁₃H₂₂B₃BrF₂N₃^(1-)*C₁₂H₂₄KO₆⁽¹⁺⁾ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2018,vol. 140,p. 9404 - 9408

24
[ 29848-59-7 ]
2-(3-bromophenyl)-2,2-difluoro-1-phenylethanol [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2018,vol. 140,p. 9404 - 9408

25
[ 29848-59-7 ]
C₃₁H₂₅F₂N₇O₃ [ No CAS ]

Reference： [1]Patent: WO2018/165718,2018,A1

26
[ 29848-59-7 ]
C₃₆H₄₁F₂N₅O₄ [ No CAS ]

Reference： [1]Patent: WO2018/165718,2018,A1

27
[ 29848-59-7 ]
C₃₁H₃₃F₂N₅O₂*2C₂HF₃O₂ [ No CAS ]

Reference： [1]Patent: WO2018/165718,2018,A1

28
[ 586-30-1 ]
[ 29848-59-7 ]
C₁₅H₁₂F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium phosphate; copper(l) iodide; In dimethyl sulfoxide; at 130℃; for 12h;	To a stirred solution of <strong>[29848-59-7]1-bromo-3-(difluoromethyl)benzene</strong> (1, 1 g, 4.83 mmol) in DMSO (10 mL), 3-hydroxy-4-methylbenzoic acid (2, 0.95 g, 6.2 mmol), K3P04 (3.07 g, 14.4 mmol) andCul (0.5 g, 2.4 mmol) were added at room temperature. The reaction mixture was stirred at 130C for 12 h. Progress of the reaction was monitored by TLC. The reaction mixture was cooled to rt, diluted with water (100 mL) and washed with EtOAc (2 x 50 mL) to remove non-polar impurities. The aqueous layer was acidified with iN HCI and extracted with EtOAc (3 x 120 mL). The combined organic layer was dried (Na2SO4), filtered and concentrated to dryness. Theresidue was purified by column chromatography [normal phase, silica gel (100-200 mesh), gradient only DCM] to afford 146 (1.12 g, 83%) as a white solid. MS (ESl - ye): 277.02. 1H-NMR (400 MHz; DMSO-d6): oe 13.0 (s, 1H), 7.70 (d, J = 7.0 Hz, 1H), 7.52-7.49 (m, 2H), 7.30-3.37 (m, 2H), 7.12 (s, 2H), 7.01 (s, 1H), 2.26 (s, 3H).

Reference： [1]Patent: WO2018/165718,2018,A1 .Location in patent: Page/Page column 127; 128

29
[ 872041-35-5 ]
[ 29848-59-7 ]
C₁₉H₁₂F₂N₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 65℃;Inert atmosphere;	l-bromo-3-(difluoromethyl)pyridine (150 mg, 0.73 mmol), 5-(3-ethynylphenyl)pyrimidine (157 mg, 0.87 mmol) and DIPEA (0.25 mL, 1.46 mmol) in DMF (3.0 mL) was degassed by bubbling with argon for 45 minutes at room temperature, treated with Pd(PPh3)2CI2 (26 mg, 0.04 mmol) with continued argon bubbling, treated with Cul (14 mg, 0.07 mmole) heated at 65C overnight. Reaction mixture was concentrated to dryness and the resulting crude product was purified by Teledyne-Isco flash system by using Hexane/EtOAc, 0 to 40% of hexane to provide compound 118 as light yellow solid (155 mg, 70% yield). XH NMR (400 MHz, DMSO-d6) delta (ppm): 9.22 (d, 3H), 8.07 (s, 1H), 7.91-7.89 (d, 1H), 7.79-7.60 (m, 6H), 7.23- 6.95 (m, 1H); MS (ESI): Calcd. for C19H12F2N2: 306, found 307 (M+H)+.

Reference： [1]Patent: WO2019/5297,2019,A1 .Location in patent: Page/Page column 39-40

30
[ 212127-83-8 ]
[ 29848-59-7 ]
1-tert-butoxycarbonyl-3-(3-difluoromethylphenyl)-2,5-dihydro-1H-pyrrolidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69.5%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In N,N-dimethyl-formamide; at 90℃;Inert atmosphere;	1-tert-Butoxycarbonyl-2,5-dihydro-1H-pyrrole-3-boronic acid pinacol ester (584 mg, 2.43 mmol, 1.0 eq),<strong>[29848-59-7]3-difluoromethylbromobenzene</strong> (500 mg, 2.43 mmol, 1.0 eq),Potassium carbonate (1 g, 7.25 mmol, 3 eq) and [1,1'-bis(diphenylphosphino)ferrocene]palladium dichloride dichloromethane complex (40 mg, 0.05 mmol. 0.02 eq) were dissolved in N , N-dimethylformamide (20ml),It was replaced with nitrogen three times, heated to 90 C, and stirred overnight.The reaction mixture was poured with water (50 ml), and the mixture was extracted with ethyl acetate (30 ml), and the organic phase was combined, and then washed three times with saturated brine (30 ml).Dry over anhydrous sodium sulfate, filtered, concentrated and purified with a silica gel column (dichloromethane:methanol = 19:1).The target compound (500 mg, 1.69 mmol, 69.5%) was obtained.

Reference： [1]Patent: CN109956931,2019,A .Location in patent: Paragraph 0478-0481

31
[ 29848-59-7 ]
1-tert-butoxycarbonyl-3-(3-difluoromethylphenyl)pyrrolidine [ No CAS ]

Reference： [1]Patent: CN109956931,2019,A

32
[ 29848-59-7 ]
3-(3-difluoromethylphenyl)pyrrolidine [ No CAS ]

Reference： [1]Patent: CN109956931,2019,A

33
[ 29848-59-7 ]
1-(1-tert-butoxycarbonylindole-3-methyl)-3-(3-difluoromethylphenyl)pyrrolidine [ No CAS ]

Reference： [1]Patent: CN109956931,2019,A

34
[ 29848-59-7 ]
C₂₀H₂₀F₂N₂ [ No CAS ]

Reference： [1]Patent: CN109956931,2019,A

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H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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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. 29848-59-7 ] {[proInfo.proName]}

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[ 29848-59-7 ] Synthesis Path-Upstream 1~5

[ 29848-59-7 ] Synthesis Path-Downstream 1~34

Related Functional Groups of [ 29848-59-7 ]

Fluorinated Building Blocks

Aryls

Bromides

Difluoromethyls

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[ 29848-59-7 ]