3-(Trifluoromethyl)benzenesulfonyl chloride

Base Information

• Chemical Name: 3-(Trifluoromethyl)benzenesulfonyl chloride
• CAS No.: 777-44-6
• Molecular Formula: C7H4ClF3O2S
• Molecular Weight: 244.622
• Hs Code.: 29049090
• European Community (EC) Number: 628-089-7
• DSSTox Substance ID: DTXSID80369809
• Nikkaji Number: J1.090.761F
• Wikidata: Q72511671
• Mol file: 777-44-6.mol

Synonyms:3-(Trifluoromethyl)benzenesulfonyl chloride;777-44-6;3-(Trifluoromethyl)Benzene-1-Sulfonyl Chloride;3-trifluoromethylbenzenesulfonyl chloride;m-trifluoromethylbenzenesulfonyl chloride;BENZENESULFONYL CHLORIDE, 3-(TRIFLUOROMETHYL)-;m-Trifluoromethylphenylsulfonyl chloride;3-(trifluoromethyl)phenylsulfonyl chloride;3-(trifluoromethyl)-benzenesulfonyl chloride;3-(Trifluoromethyl)benzenesulfonic acid chloride;3-(TRIFLUOROMETHYL)BENZENESULFONYLCHLORIDE;3-(trifluoromethyl)benzenesulphonyl chloride;3-trifluoromethylbenzenesulfochloride;MFCD00014724;SCHEMBL67827;alpha,alpha,alpha-Trifluorotoluene-3-sulfonyl Chloride;DTXSID80369809;3-trifluormethylbenzenesulfonylchloride;3-trifluoromethylbenzenesulfonylchoride;AKOS000265221;3-trifluoromethylbenzenesulfonylchloride;3-trifluoromethylphenylsulfonyl chloride;3trifluoromethylbenzenesulfonyl chloride;AM62491;3-trifluromethyl-benzenesulfonyl chloride;3-trifluoromethyl-benzenesulfonyl chloride;3-trifluoromethylbenzene-sulfonyl chloride;3-Trifluoromethylbenzenesulphonyl chloride;3-trifluoromethyl benzene sulfonyl chloride;3-(trifluormethyl)-benzenesulfonyl chloride;3-(trifluromethyl)-benzenesulfonyl chloride;3-(trifluoromethyl)benzene sulfonyl chloride;3-(trifluoromethyl)benzene-sulfonyl chloride;3-trifluoromethylbenzene-1-sulfonyl chloride;3-trifluoromethylphenylsulfonic acid chloride;A9822;CS-0071055;FT-0613926;T1910;3-(trifluoromethyl)benzene-1-sulfonylchloride;3-trifluoromethylbenzenesulfonic acid chloride;EN300-17009;3-(trifluoromethyl) benzene-1-sulfonyl chloride;3-(trifluoromethyl)-benzene-1-sulfonyl chloride;12B-066;J-511025;Z56858182;F2167-0007

Chemical Property of 3-(Trifluoromethyl)benzenesulfonyl chloride

Chemical Property:

• Appearance/Colour: clear pale yellow to brown liquid
• Vapor Pressure: 0.501mmHg at 25°C
• Melting Point: 90-92 °C
• Refractive Index: n20/D 1.485(lit.)
• Boiling Point: 261.1 °C at 760 mmHg
• Flash Point: 111.7 °C
• PSA: 42.52000
• Density: 1.532 g/cm³
• LogP: 3.71370
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Moisture Sensitive
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 243.9572627
• Heavy Atom Count: 14
• Complexity: 293

Purity/Quality:

99% ^*data from raw suppliers

3-(Trifluoromethyl)benzenesulfonyl Chloride >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45-25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)C(F)(F)F

Technology Process of 3-(Trifluoromethyl)benzenesulfonyl chloride

There total 6 articles about 3-(Trifluoromethyl)benzenesulfonyl 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: 90.0%

3-trifluoromethyl-thiophenol (937-00-8) → 3-(Trifluoromethyl)benzenesulfonyl chloride (777-44-6)

Guidance literature:

With 1,3-dichloro-5,5-dimethylhydantoin; acetic acid; In dichloromethane; water; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.tetlet.2009.11.047

Reference yield: 90.0%

1-(benzylsulfanyl)-3-(trifluoromethyl)benzene (2251-27-6) → 3-(Trifluoromethyl)benzenesulfonyl chloride (777-44-6)

Guidance literature:

With 1,3-dichloro-5,5-dimethylhydantoin; acetic acid; In dichloromethane; water; at 0 - 5 ℃; Inert atmosphere;

DOI:10.1016/j.tetlet.2009.11.047

Reference yield: 77.0%

→ 3-(Trifluoromethyl)benzenesulfonyl chloride (777-44-6)

Guidance literature:

upstream raw materials:

3-bromo-1-trifluoromethylbenzene

3-trifluoromethylaniline

3-trifluoromethyl-thiophenol

1-(benzylsulfanyl)-3-(trifluoromethyl)benzene

Downstream raw materials:

3'-(2'-amino)pyridyl 3-(trifluoromethyl)benzenesulfonate

5-Ethoxy-1-(3-trifluoromethyl-benzenesulfonyl)-pyrrolidin-2-one

5-Isopropoxy-1-(3-trifluoromethyl-benzenesulfonyl)-pyrrolidin-2-one

4,5-dihydro-2-amino-1-(3-trifluoromethylbenzenesulfonyl)-1H-pyrazole

Refernces

• 1、 Májek, Michal,Neumeier, Michael,Jacobi von Wangelin, Axel. "Aromatic Chlorosulfonylation by Photoredox Catalysis". . p. 151 - 155. Retrieved 2017/01/17.
• 2、 Pu, Yu-Ming,Christesen, Alan,Ku, Yi-Yin. "A simple and highly effective oxidative chlorination protocol for the preparation of arenesulfonyl chlorides". supporting information; experimental part. p. 418 - 421. Retrieved 2010/03/04.