2-(Trifluoromethyl)benzenesulfonyl chloride

Base Information

• Chemical Name: 2-(Trifluoromethyl)benzenesulfonyl chloride
• CAS No.: 776-04-5
• Molecular Formula: C7H4ClF3O2S
• Molecular Weight: 244.622
• Hs Code.: 2904909090
• European Community (EC) Number: 700-328-0,616-480-5
• DSSTox Substance ID: DTXSID00228262
• Nikkaji Number: J1.943.156H
• Wikidata: Q72511674
• Mol file: 776-04-5.mol

Synonyms:2-(Trifluoromethyl)benzenesulfonyl chloride;776-04-5;2-(Trifluoromethyl)Benzene-1-Sulfonyl Chloride;2-Trifluoromethylbenzenesulfonyl chloride;2-Trifluoromethylbenzenesulphonyl chloride;o-(trifluoromethyl)benzenesulfonyl chloride;2-(trifluoromethyl)benzenesulphonyl chloride;Benzenesulfonyl chloride, 2-(trifluoromethyl)-;2-(trifluoromethyl) benzenesulfonyl chloride;EC 700-328-0;2-(trifluoromethyl)benzene sulfonyl chloride;SCHEMBL65955;alpha,alpha,alpha-Trifluorotoluene-2-sulfonyl Chloride;DTXSID00228262;CK2507;MFCD00051696;AKOS000268846;CS-W004100;o-Trifluoromethylbenzenesulfonyl chloride;2-(trifluoromethyl)benzenesulfonylchloride;2-(trifluoromethyl)phenylsulfonyl chloride;2-trifluoromethyl-benzenesulfonyl chloride;2-trifluoromethylbenzene-sulfonyl chloride;AS-45917;2-trifluoromethyl benzene sulfonyl chloride;2-(trifluoromethyl)-benzenesulfonyl chloride;2-trifluoromethylbenzene-1-sulfonyl chloride;AM20041164;FT-0608762;T1892;2-(trifluoromethyl)benzene-1-sulfonylchloride;EN300-17526;A24454;2-(Trifluoromethyl)benzenesulfonic acid chloride;2-(Trifluoromethyl)benzenesulfonyl chloride, 97%;J-506668;Z56948352;F9995-0239

Chemical Property of 2-(Trifluoromethyl)benzenesulfonyl chloride

Chemical Property:

• Appearance/Colour: clear colorless to yellow liquid
• Vapor Pressure: 0.00076mmHg at 25°C
• Melting Point: 25 °C
• Refractive Index: n20/D 1.503(lit.)
• Boiling Point: 266.5 °C at 760 mmHg
• Flash Point: 115 °C
• PSA: 42.52000
• Density: 1.532 g/cm³
• LogP: 3.71370
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• 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

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

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• 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)C(F)(F)F)S(=O)(=O)Cl

Technology Process of 2-(Trifluoromethyl)benzenesulfonyl chloride

There total 7 articles about 2-(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: 88.0%

benzyl 2-trifluoromethylphenyl sulfide → 2-trifluoromethylbenzenesulfonyl chloride (776-04-5)

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: 84.0%

o-(trifluoromethyl)benzenediazonium tetrafluoroborate → 2-trifluoromethylbenzenesulfonyl chloride (776-04-5)

Guidance literature:

With thionyl chloride; tris(bipyridine)ruthenium(II) dichloride hexahydrate; In water; acetonitrile; at 20 ℃; for 20h; Sealed tube; Irradiation;

DOI:10.1002/cssc.201601293

Reference yield: 16.0%

2-trifluoromethylbenzene thioacetate → 2-trifluoromethylbenzenesulfonyl chloride (776-04-5) + 1-chloro-2-(trifluoromethyl)benzene (88-16-4)

Guidance literature:

With hydrogenchloride; oxygen; In water; acetonitrile; at 25 ℃; for 19h; Wavelength; chemoselective reaction; Irradiation;

DOI:10.1002/anie.202106183

upstream raw materials:

o-trifluoromethylbenzenethiol

Downstream raw materials:

5-methyl-3-(2-trifluoromethylphenylsulfonyloxy)phenol

phenyl 3-O-benzyl-2-O-(2-trifluoromethylbenzenesulfonyl)-1-thio-β-L-rhamnopyranoside

S-phenyl 3-O-benzyl-4,6-O-benzylidene-2-O-(2-trifluoromethylbenzenesulfonyl)-β-D-thiomannopyranoside

2-trifluoromethyl-benzenesulphonamide

Refernces

• 1、 Májek, Michal,Neumeier, Michael,Jacobi von Wangelin, Axel. "Aromatic Chlorosulfonylation by Photoredox Catalysis". . p. 151 - 155. Retrieved 2017/01/17.
• 2、 -. "Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists". . . Retrieved 2008/06/13.