2-(Trifluoromethyl)benzyl chloride

Base Information

• Chemical Name: 2-(Trifluoromethyl)benzyl chloride
• CAS No.: 21742-00-7
• Molecular Formula: C8H6ClF3
• Molecular Weight: 194.584
• Hs Code.: 29039990
• European Community (EC) Number: 244-560-6
• DSSTox Substance ID: DTXSID20176135
• Nikkaji Number: J225.428J
• Wikidata: Q72511784
• Mol file: 21742-00-7.mol

Synonyms:2-(Trifluoromethyl)benzyl chloride;21742-00-7;1-(Chloromethyl)-2-(trifluoromethyl)benzene;2-(trifluoromethyl)benzylchloride;2-trifluoromethylbenzyl chloride;o-trifluoromethylbenzyl chloride;Benzene, 1-(chloromethyl)-2-(trifluoromethyl)-;EINECS 244-560-6;2-trifluoromethylbenzylchloride;SCHEMBL121915;2-(Chloromethyl)benzotrifluoride;DTXSID20176135;o-(Trifluoromethyl)Benzyl Chloride;a'-Chloro-a,a,a-trifluoro-o-xylene;CK2026;MFCD00009920;STK503679;AKOS000262076;AC-9762;AM62178;1-chloromethyl-2-trifluoromethyl-benzene;2-(Trifluoromethyl)benzyl chloride, 97%;PS-10659;FT-0608758;T2731;1-(chloromethyl)-2-(trifluoromethyl)-benzene;EN300-09854;A22552;J-506669;alpha-Chloro-alpha',alpha',alpha'-trifluoro-o-xlylene;Z56347086;1-(chloromethyl)-2-(trifluoromethyl)benzene

Chemical Property of 2-(Trifluoromethyl)benzyl chloride

Chemical Property:

• Appearance/Colour: Clear light yellow liquid
• Vapor Pressure: 7.78E-08mmHg at 25°C
• Refractive Index: n20/D 1.469(lit.)
• Boiling Point: 177.4 °C at 760 mmHg
• Flash Point: 70 °C
• PSA: 0.00000
• Density: 1.291 g/cm³
• LogP: 3.44420
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Lachrymatory
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.0110124
• Heavy Atom Count: 12
• Complexity: 144

Purity/Quality:

99% ^*data from raw suppliers

2-Trifluoromethylbenzyl Chloride| ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-36/37
• Safety Statements: 23-26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CCl)C(F)(F)F
• Uses: 2-(Trifluoromethyl)benzyl chloride is used in preparation of phenyl-substituted carboxylic acid derivatives as PAI-1 inhibitors. 2-(Trifluoromethyl)benzyl chloride reacts with 2-benzo[b]thienyllithium to yield 6-fluorobenzo[b]naphtho[2,3-d]thiophene.

Technology Process of 2-(Trifluoromethyl)benzyl chloride

There total 4 articles about 2-(Trifluoromethyl)benzyl chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

(2-(trifluoromethyl)phenyl)methanol (346-06-5) → 2-(trifluoromethyl)benzyl chloride (21742-00-7)

Guidance literature:

With thionyl chloride; at 10 - 65 ℃; under 675.068 Torr; Temperature; Concentration;

Reference yield:

2-Trifluoromethylbenzaldehyde (447-61-0) → 2-(trifluoromethyl)benzyl chloride (21742-00-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tetrahydroborate / water / 1.33 h / 0 - 10 °C

2: thionyl chloride / 10 - 65 °C / 675.07 Torr

With sodium tetrahydroborate; thionyl chloride; In water;

Reference yield:

2-trifluoromethylbenzoic acid (433-97-6) → 2-(trifluoromethyl)benzyl chloride (21742-00-7)

Guidance literature:

Multistep reaction; (i) LiAlH₄, (ii) SOCl₂;

DOI:10.1021/jm00299a007

upstream raw materials:

(2-(trifluoromethyl)phenyl)methanol

2-trifluoromethylbenzoic acid

2-Trifluoromethylbenzaldehyde

Downstream raw materials:

(2-(trifluoromethyl)phenyl)methanol

2-trifluoromethylbenzoic acid

1-(2-(trifluoromethyl)benzyl)-5-methoxy-1H-indole