4-(Trifluoromethylthio)benzyl chloride

Base Information

• Chemical Name: 4-(Trifluoromethylthio)benzyl chloride
• CAS No.: 74483-45-7
• Molecular Formula: C8H6 Cl F3 S
• Molecular Weight: 226.65
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60382475
• Wikidata: Q82173834
• Mol file: 74483-45-7.mol

Synonyms:74483-45-7;4-(trifluoromethylthio)benzyl chloride;(4-(Chloromethyl)phenyl)(trifluoromethyl)sulfane;1-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene;4-(Trifluoromethylthio)benzylchloride;4-[(Trifluoromethyl)sulphanyl]benzyl chloride;1-(Chloromethyl)-4-[(trifluoromethyl)thio]-benzene;1-(chloromethyl)-4-[(trifluoromethyl)sulfanyl]benzene;SCHEMBL712441;19-METHYLEICOSANOICACID;DTXSID60382475;MFCD07368739;AKOS000262288;4-trifluoromethylmercaptobenzyl chloride;4-trifluoromethylmercapto-benzyl chloride;PS-10651;CS-0036255;EN300-1930322;A838148

Chemical Property of 4-(Trifluoromethylthio)benzyl chloride

Chemical Property:

• Vapor Pressure: 0.908mmHg at 25°C
• Refractive Index: 1.511
• Boiling Point: 186.5°C at 760 mmHg
• Flash Point: 66.6°C
• PSA: 25.30000
• Density: 1.38g/cm³
• LogP: 4.03730
• Storage Temp.: 2-8°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 225.9830835
• Heavy Atom Count: 13
• Complexity: 152

Purity/Quality:

98%min ^*data from raw suppliers

1-?(Chloromethyl)?-?4-?[(trifluoromethyl)?thio]?-benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCl)SC(F)(F)F
• Uses: 1-?(Chloromethyl)?-?4-?[(trifluoromethyl)?thio]?-benzene is used to prepare cyano-pyridinone derivatives as possible allosteric modulators of mGluR2 receptors useful in treatment and prevention of diseases assocd. with mGluR2 receptors.

Technology Process of 4-(Trifluoromethylthio)benzyl chloride

There total 1 articles about 4-(Trifluoromethylthio)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:

4-(trifluoromethylthio)benzoic acid (330-17-6) → 4-(trifluoromethylthio)benzyl chloride (74483-45-7)

Guidance literature:

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

DOI:10.1021/jm00299a007

Reference yield: 48.0%

4-(trifluoromethylthio)benzyl chloride (74483-45-7) + 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide (3456-82-4) → 2,3-dioxo-1-(4-((trifluoromethyl)thio)benzyl)indoline-5-sulfonamide

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 6h;

DOI:10.1016/j.ejmech.2021.113997

Reference yield:

4-(trifluoromethylthio)benzyl chloride (74483-45-7) → C8H6ClF3SZn

Guidance literature:

With chloro-trimethyl-silane; ethylene dibromide; lithium chloride; zinc; In tetrahydrofuran; at 5 ℃; Inert atmosphere of nitrogen; Heating;

upstream raw materials:

4-(trifluoromethylthio)benzoic acid

Downstream raw materials:

2-(4-Trifluoromethylsulfanyl-benzyl)-malonic acid diethyl ester

Refernces