[ CAS No. 344-65-0 ] {[proInfo.proName]}

Name: 344-65-0|1-Bromo-4-chloro-2-(trifluoromethyl)benzene|98%
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SKU: A126788
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Quality Control of [ 344-65-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 344-65-0 ]

SDS Specification

Alternatived Products of [ 344-65-0 ]

Product Details of [ 344-65-0 ]

CAS No. :	344-65-0	MDL No. :	MFCD00010308
Formula :	C₇H₃BrClF₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSTIALFVJOFNPP-UHFFFAOYSA-N
M.W :	259.45	Pubchem ID :	136172
Synonyms :

Calculated chemistry of [ 344-65-0 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.15
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0127 mg/ml ; 0.0000489 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.76
Solubility :	0.0446 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00456 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Safety of [ 344-65-0 ]

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 [ 344-65-0 ]

* 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 [ 344-65-0 ]
Downstream synthetic route of [ 344-65-0 ]

[ 344-65-0 ] Synthesis Path-Upstream 1~4

1
[ 393-36-2 ]
[ 344-65-0 ]

Yield	Reaction Conditions	Operation in experiment
65%	Stage #1: With hydrogenchloride; sodium nitrite In water at 0 - 5℃; for 1 h; Stage #2: With copper(l) chloride In water at 20 - 70℃;	The diazonium salt solution was prepared as exemplified in example 3. The cold diazonium salt solution was poured into the well stirred and cooled mixture of CuCl (8.9gm., 0.091moles) in concentrated hydrochloric acid (46gm., 0.44moles). The cold mixture is allowed to warm up to room temperature and stirring is continued for 2 to 3 hours. Further heat the reaction mixture to 60 - 70°C to complete the reaction and title compound was isolated. Yield (percent): 65percent

Reference： [1] Patent: WO2016/63300, 2016, A1, . Location in patent: Page/Page column 8
[2] Journal of the American Chemical Society, 1953, vol. 75, p. 3034

2
[ 98-15-7 ]
[ 344-65-0 ]

Reference： [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1651

3
[ 98-16-8 ]
[ 344-65-0 ]

Reference： [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3034

4
[ 351-36-0 ]
[ 344-65-0 ]

Reference： [1] Patent: WO2016/63300, 2016, A1,

[ 344-65-0 ] Synthesis Path-Downstream 1~29

1
[ 98-15-7 ]
[ 344-65-0 ]

Reference： [1]Journal of the American Chemical Society,1950,vol. 72,p. 1651

2
[ 393-36-2 ]
[ 344-65-0 ]

Yield	Reaction Conditions	Operation in experiment
65%		The diazonium salt solution was prepared as exemplified in example 3. The cold diazonium salt solution was poured into the well stirred and cooled mixture of CuCl (8.9gm., 0.091moles) in concentrated hydrochloric acid (46gm., 0.44moles). The cold mixture is allowed to warm up to room temperature and stirring is continued for 2 to 3 hours. Further heat the reaction mixture to 60 - 70°C to complete the reaction and title compound was isolated. Yield (percent): 65percent

Reference： [1]Patent: WO2016/63300,2016,A1 .Location in patent: Page/Page column 8
[2]Journal of the American Chemical Society,1953,vol. 75,p. 3034

3
[ 344-65-0 ]
[ 154521-75-2 ]

Reference： [1]Journal of Fluorine Chemistry,1994,vol. 69,p. 249 - 252

4
[ 344-65-0 ]
4-chloro-4'-hydroxy-2,2'-bis(trifluoromethyl)diphenyl sulphoxide [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,1994,vol. 69,p. 249 - 252

5
[ 344-65-0 ]
[ 154521-76-3 ]

Reference： [1]Journal of Fluorine Chemistry,1994,vol. 69,p. 249 - 252

6
[ 344-65-0 ]
4-chloro-4'-hydroxy-2,2'-bis(trifluoromethyl)diphenyl sulphone [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,1994,vol. 69,p. 249 - 252

7
[ 98-16-8 ]
[ 344-65-0 ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 3034

8
[ 344-65-0 ]
[ 78-84-2 ]
C₁₁H₁₂ClF₃O [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1410 - 1414

9
[ 344-65-0 ]
[ 100243-39-8 ]
[ 1198181-39-3 ]

Yield	Reaction Conditions	Operation in experiment
81%	With caesium carbonate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃; for 18.0h;Inert atmosphere;	Reference Example 72 (3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol; A solution of <strong>[344-65-0]1-bromo-4-chloro-2-(trifluoromethyl)benzene</strong> (15.0 g), (3S)-pyrrolidin-3-ol (5.0 g), palladium(II) acetate (561 mg), (+/-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl (3.11 g) and cesium carbonate (37.8 g) in toluene (280 mL) was stirred under an argon gas atmosphere at 100°C for 18 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 magnesium sulfate, and filtered. The filtrate was concentrated, and the residue was purified by silica gel column chromatography (hexane/ethyl acetate 95:5 - 80:20) to give the title compound (12.4 g, yield 81percent) as a colorless oil. 1H-NMR (300 MHz, CDCl3)delta:1.92 - 2.04 (m, 2 H), 2.10 - 2.22 (m, 1 H), 3.17 - 3.24 (m, 2 H), 3.50 - 3.61 (m, 2 H), 4.51 (br. s, 1 H), 6.96 (d, J = 9.0 Hz, 1 H), 7.31 - 7.35 (m, 1 H), 7.54 -7.55 (m, 1 H).
81%	With caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl;palladium diacetate; In toluene; at 100℃; for 18.0h;Inert atmosphere;	A solution of <strong>[344-65-0]1-bromo-4-chloro-2-(trifluoromethyl)benzene</strong> (15.0 g), (3S)-pyrrolidin-3-ol (5.0 g), palladium(II) acetate (561 mg), (+/-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl (3.11 g) and cesium carbonate (37.8 g) in toluene (280 ml) was stirred under an argon gas atmosphere at 100° C. for 18 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 magnesium sulfate, and filtered. The filtrate was concentrated, and the residue was purified by silica gel column chromatography (hexane/ethyl acetate 95:5-80:20) to give the title compound (12.4 g, yield 81percent) as a colorless oil.1H-NMR (300 MHz, CDCl3) delta: 1.92-2.04 (m, 2H), 2.10-2.22 (m, 1H), 3.17-3.24 (m, 2H), 3.50-3.61 (m, 2H), 4.51 (br. s, 1H), 6.96 (d, J=9.0 Hz, 1H), 7.31-7.35 (m, 1H), 7.54-7.55 (m, 1H).

Reference： [1]Patent: EP2295406,2011,A1 .Location in patent: Page/Page column 71
[2]Patent: US2011/251187,2011,A1 .Location in patent: Page/Page column 51

10
[ 344-65-0 ]
[ 1198180-53-8 ]

Reference： [1]Patent: EP2295406,2011,A1
[2]Patent: US2011/251187,2011,A1

11
[ 344-65-0 ]
[ 16419-60-6 ]
[ 1419798-90-5 ]