[ CAS No. 886496-75-9 ]

Name: 886496-75-9|1-(Bromomethyl)-4-chloro-2-(trifluoromethyl)benzene|95%
Brand: Ambeed
SKU: A470743
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Quality Control of [ 886496-75-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 886496-75-9 ]

SDS Specification

Alternatived Products of [ 886496-75-9 ]

Product Details of [ 886496-75-9 ]

CAS No. :	886496-75-9	MDL No. :	MFCD04115840
Formula :	C₈H₅BrClF₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFFCKOROEHFKQA-UHFFFAOYSA-N
M.W :	273.48	Pubchem ID :	3492597
Synonyms :

Calculated chemistry of [ 886496-75-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.29
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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	5.25
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0151 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0556 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00191 mg/ml ; 0.00000698 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 886496-75-9 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 886496-75-9 ]

* 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 [ 886496-75-9 ]

[ 886496-75-9 ] Synthesis Path-Downstream 1~68

1
[ 886496-75-9 ]
[ 72159-22-9 ]
[ 1253188-39-4 ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of 2-(1 H-pyrazol-3-yl)-1 H-isoindole-1 ,3(2/-/)-dione (for a preparation see Intermediate 28)(3 g, 14.1 mmol) and potassium carbonate (2.92 g, 21.1 mmol) in DMF (30 ml) was stirred under nitrogen at ambient temperature for 5 min. To the pale yellow suspension was added 1-(bromomethyl)-4-chloro-2- (trifluoromethyl)benzene (3.85 g, 14.07 mmol, Alfa Aesar). The mixture turned to a colourless suspension. The reaction mixture was stirred at ambient temperature under nitrogen overnight. The reaction mixture was diluted with DCM (50 ml) and water (50 ml). To the emulsion was added brine (30 ml). The resulting phases were separated and the aqueous layer further extracted with DCM (50 ml). The combined organic extracts were filtered through a hydrophobic frit and the solvent removed in vacuo to give 2-(1-[4-chloro-2-(trifluoromethyl)phenyl]methyl}-1 H-pyrazol-3-yl)-1 H- isoindole-1 ,3(2H)-dione (6.14 g) as an off-white gum.

Reference： [1]Patent: WO2010/122089,2010,A1 .Location in patent: Page/Page column 65-66

2
[ 886496-75-9 ]
[ 1249343-86-9 ]
[ 1253187-05-1 ]

Yield	Reaction Conditions	Operation in experiment
		Example 80: Lambda/-(1 -( r4-chloro-2-(trifluoromethyl)phenyllmethyl)-1 H-pyrazol-3-vD- 2,6-difluorobenzamide; To a solution of 2,6-difluoro-Lambda/-1/-/-pyrazol-3-ylbenzamide (for a preparation see Intermediate 9)(3 g, 13.4 mmol) in THF (30 ml) was added 1.0 M lithium bis(trimethylsilyl)amide in THF (13.5 ml, 13.5 mmol, Aldrich). The resulting orange solution was stirred at ambient temperature under nitrogen for 30 min. To the reaction was added a solution of 1-(bromomethyl)-4-chloro-2- (trifluoromethyl)benzene (3.7 g, 13.5 mmol, Fluorochem) in THF (5 ml). The resulting orange solution was stirred at ambient temperature under nitrogen overnight. The solvent was removed in vacuo and the residue partitioned between ethyl acetate (125 ml) and aqueous sodium bicarbonate (75 ml). The phases were separated and the organic phase washed with aqueous sodium bicarbonate (50 ml). The combined aqueous phases were washed with ethyl acetate (75 ml). The organic phases were combined, dried, filtered and the solvent removed in vacuo. The residue was loaded in dichloromethane and purified on silica 100 g x 2 using a 0-50% ethyl acetate- cyclohexane. The appropriate fractions were combined and evaporated in vacuo to give the title compound as a yellow solid (2.83 g); LCMS: (System 4) MH+ = 416, tRET = 3.14 min.

Reference： [1]Patent: WO2010/122089,2010,A1 .Location in patent: Page/Page column 118-119

3
[ 253801-04-6 ]
[ 886496-75-9 ]
[ 1312704-84-9 ]

Yield	Reaction Conditions	Operation in experiment
		A. 1-(4-Chloro-2-trifluoromethyl-benzyl)-<strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> was prepared from <strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> and 1-bromomethyl-4-chloro-2-trifluoromethyl-benzene following General Procedure A. 1H NMR (400 MHz, CDCl3) delta 10.07 (s, 1H), 8.32 (s, 1H), 8.29 (s, 1H), 7.94 (dd, 1H), 7.73 (d, 1H), 7.38-7.33 (m, 2H), 6.66 (d, 1H), 5.82 (s, 2H). LC/MS (m/z) [M+1]+ 339.1 (calculated for C25H23ClF3N5O3S2, 338.71).
		A. 1-(4-Chloro-2-trifluoromethyl-benzyl)-<strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> was prepared from <strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> and 1-bromomethyl-4-chloro-2-trifluoromethyl-benzene following General Procedure A. 1H NMR (400 MHz, CDCl3) delta 10.07 (s, 1H), 8.32 (s, 1H), 8.29 (s, 1H), 7.94 (dd, 1H), 7.73 (d, 1H), 7.38-7.33 (m, 2H), 6.66 (d, 1H), 5.82 (s, 2H). LC/MS (m/z) [M+1]+ 339.1 (calculated for C25H23ClF3N5O3S2, 338.71).
		A. 1-(4-Chloro-2-trifluoromethyl-benzyl)-<strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> was prepared from <strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> and 1-bromomethyl-4-chloro-2-trifluoromethyl-benzene following General Procedure A. LC/MS: mass calcd. for C16H10ClF3N2O (m/z), 338.71; found, 339.1 [M+H]+

		A. 1-(4-Chloro-2-trifluoromethyl-benzyl)-<strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> was prepared from <strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> and 1-bromomethyl-4-chloro-2-trifluoromethyl-benzene following General Procedure A. 1H NMR (400 MHz, CDCl3) delta 10.07 (s, 1H), 8.32 (s, 1H), 8.29 (s, 1H), 7.94 (dd, 1H), 7.73 (d, 1H), 7.38-7.33 (m, 2H), 6.66 (d, 1H), 5.82 (s, 2H) LC/MS (m/z) [M+1]+339.1 (calculated for C25H23ClF3N5O3S2, 338.71).
	With caesium carbonate; In N,N-dimethyl-formamide; at 90℃; for 16h;	General Procedure A: A solution of the heteroarylcarbaldehyde (<strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong>, 1H-indole-5-carbaldehyde or 1H-benzotriazole-5-carbaldehyde; 52.0 mmol), heteroaryl bromide (3-methyl-5-bromo-1H-indazole; 52.0 mmol) or heteroaryl carboxylic ester (methyl 1H-benzotriazole-5-carboxylate; 52.0 mmol) and an appropriately substituted benzyl bromide (62.1 mmol) in DMF (120 mL) was treated with Cs2CO3 (17 g, 52.1 mmol), and the mixture was heated at 90 C. for 16 h. The reaction was cooled to rt and partitioned between EtOAc and H2O. The organic phase was washed with water (3×), brine, dried (Na2SO4) and concentrated in vacuo. Silica gel chromatography (EtOAc/hexane or DCM/hexane) afforded the desired substituted 1-benzyl-1H-heteroarylcarbaldehyde or 1-benzyl-1H-heteroaryl bromide isomer.A) [4-Chloro-2-(trifluoromethyl)benzyl]-1H-indazol-5-carbaldehyde was prepared from 4-chloro-2-(trifluoromethyl)benzyl bromide and 1H-indazol-5-carbaldehyde following General Procedure A.

Reference： [1]Patent: US2011/200586,2011,A1
[2]Patent: US2011/200586,2011,A1
[3]Patent: US2011/200587,2011,A1
[4]Patent: US2011/200587,2011,A1
[5]Patent: US2011/294780,2011,A1 .Location in patent: Page/Page column 130-131; 133

4
[ 886496-75-9 ]
5-[1-(4-Chloro-2-trifluoromethyl-benzyl)-1H-indazol-5-ylmethylene]-2-propylsulfanyl-thiazol-4-one [ No CAS ]

Reference： [1]Patent: US2011/200587,2011,A1

5
[ 886496-75-9 ]
2-[Bis-(2-hydroxy-ethyl)-amino]-5-[1-(4-chloro-2-trifluoromethyl-benzyl)-1H-indazol-5-ylmethylene]-thiazol-4-one [ No CAS ]