4-(Trifluoromethyl)benzyl chloride

Base Information

• Chemical Name: 4-(Trifluoromethyl)benzyl chloride
• CAS No.: 939-99-1
• Molecular Formula: C8H6ClF3
• Molecular Weight: 194.584
• Hs Code.: 29039990
• European Community (EC) Number: 627-519-0
• DSSTox Substance ID: DTXSID20239870
• Nikkaji Number: J474.240K
• Wikidata: Q72511787
• Mol file: 939-99-1.mol

Synonyms:4-(Trifluoromethyl)benzyl chloride;939-99-1;4-Trifluoromethylbenzyl chloride;1-(chloromethyl)-4-(trifluoromethyl)benzene;p-Trifluoromethylbenzyl chloride;Benzene, 1-(chloromethyl)-4-(trifluoromethyl)-;CCRIS 5110;4-(Chloromethyl)benzotrifluoride;p-(trifluoromethyl)benzyl chloride;alpha'-Chloro-alpha,alpha,alpha-trifluoro-p-xylene;SCHEMBL676931;4-trifluoromethyl benzylchloride;4-trifluoromethyl benzyl chloride;4-trifluoromethyl-benzyl chloride;DTXSID20239870;4-(trifluoromethyl) benzyl chloride;A'-chloro-A,A,A-trifluoro-p-xylene;MFCD00040772;STK503681;AKOS000118139;1-chloromethyl-4-trifluoromethylbenzene;AC-9766;AM62179;1-chloromethyl-4-trifluoromethyl benzene;1-Chloromethyl-4-trifluoromethyl-benzene;4-(Trifluoromethyl)benzyl chloride, 98%;PS-10650;FT-0616923;T2488;EN300-15429;alpha-Chloro-alpha',alpha',alpha'-trifluoro-p-xylene

Chemical Property of 4-(Trifluoromethyl)benzyl chloride

Chemical Property:

• Appearance/Colour: Colorless liquid.
• Vapor Pressure: 0.793mmHg at 25°C
• Melting Point: 19 °C
• Refractive Index: n20/D 1.464(lit.)
• Boiling Point: 189.3 °C at 760 mmHg
• Flash Point: 73.9 °C
• PSA: 0.00000
• Density: 1.291 g/cm³
• LogP: 3.44420
• Storage Temp.: Refrigerator
• Sensitive.: Lachrymatory
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.0110124
• Heavy Atom Count: 12
• Complexity: 136

Purity/Quality:

99.9% ^*data from raw suppliers

4-(Trifluoromethyl)benzyl 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(=CC=C1CCl)C(F)(F)F
• Uses: 4-(Trifluoromethyl)benzyl chloride may be used in the synthesis of novel series of dithiocarbamates, via reaction with sodium salts of N,N-disubstituted dithiocarbamic acids.

Technology Process of 4-(Trifluoromethyl)benzyl chloride

There total 9 articles about 4-(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: 87.0%

4-methylbenzotrifluoride (6140-17-6) → 4-trifluoromethylbenzyl chloride (939-99-1)

Guidance literature:

With N-chloro-succinimide; N-hydroxyphthalimide; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In acetonitrile; at 80 ℃; for 16h; Time; Sealed tube; Inert atmosphere;

DOI:10.1039/c9ob00216b

Reference yield: 86.7%

4-(trifluoromethyl)benzylic alcohol (349-95-1) → 4-trifluoromethylbenzyl chloride (939-99-1)

Guidance literature:

With thionyl chloride; at 0 - 70 ℃; for 1.08333h;

Reference yield: 69.0%

4-(trifluoromethyl)benzylic alcohol (349-95-1) + Benzotrichlorid (98-07-7) → benzylidene dichloride (98-87-3) + 4-trifluoromethylbenzyl chloride (939-99-1)

Guidance literature:

With TOP; phenylsilane; In neat (no solvent); at 100 ℃; for 24h; Inert atmosphere;

DOI:10.1021/acs.joc.9b00741

upstream raw materials:

4-(trifluoromethyl)benzylic alcohol

4-methylbenzotrifluoride

1-(1-Chloro-2,2,2-trifluoro-ethyl)-4-fluoro-benzene

C₈H₆F₃⁽¹⁺⁾

Downstream raw materials:

4-(4-trifluoromethyl-benzyl)-phenol

4-methylbenzotrifluoride

4-Trifluoromethylphenylacetic acid

5-Fluoro-1-[(2R,4S,5R)-4-(4-trifluoromethyl-benzyloxy)-5-trityloxymethyl-tetrahydro-furan-2-yl]-1H-pyrimidine-2,4-dione

Refernces

• 1、 -. "Triazole derivative as well as preparation method and application thereof". Paragraph 0053; 0060-0061; 0063. . Retrieved 2020/06/09.
• 2、 Longwitz, Lars,Jopp, Stefan,Werner, Thomas. "Organocatalytic Chlorination of Alcohols by P(III)/P(V) Redox Cycling". . p. 7863 - 7870. Retrieved 2019/06/27.