2,2,2-Trifluoroethyl benzenesulfonate

Base Information

• Chemical Name: 2,2,2-Trifluoroethyl benzenesulfonate
• CAS No.: 339-48-0
• Molecular Formula: C8H7F3O3S
• Molecular Weight: 240.203
• NSC Number: 166422
• DSSTox Substance ID: DTXSID80304593
• Wikidata: Q82050614
• Mol file: 339-48-0.mol

Synonyms:2,2,2-trifluoroethyl benzenesulfonate;339-48-0;2,2,2-Trifluoroethylbenzenesulfonate;NSC166422;SCHEMBL2270234;DTXSID80304593;MFCD00451878;2,2,2-trifluoroethyl-benzenesulfonate;AKOS003630804;2,2,2-trifluoroethylbenzene sulphonate;NSC-166422;EN300-128787

Chemical Property of 2,2,2-Trifluoroethyl benzenesulfonate

Chemical Property:

• Vapor Pressure: 0.00322mmHg at 25°C
• Boiling Point: 292.3°Cat760mmHg
• Flash Point: 130.6°C
• Density: 1.409g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 240.00679974
• Heavy Atom Count: 15
• Complexity: 285

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2,2-Trifluoroethyl benzenesulfonate

There total 3 articles about 2,2,2-Trifluoroethyl benzenesulfonate 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: 80.0%

2,2,2-trifluoroethanol (75-89-8) + benzenesulfonyl chloride (98-09-9) → 2,2,2-trifluoroethyl benzenesulfonate (339-48-0)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1039/c7cc04842d

Reference yield:

2,2,2-trifluoroethanol (75-89-8) + benzenesulfonyl chloride (98-09-9) → 2,2,2-trifluoroethyl benzenesulfonate (339-48-0) + benzenesulfonic acid (98-11-3)

Guidance literature:

With water; at 75 ℃;

DOI:10.1002/poc.1522

Reference yield:

→ 2,2,2-trifluoroethyl benzenesulfonate (339-48-0)

Guidance literature:

Aus entspr. Alkohol u. Phenylsulfonylchlorid;

upstream raw materials:

2,2,2-trifluoroethanol

benzenesulfonyl chloride

Downstream raw materials:

2-bromo-1,1,1-trifluoroethane

Refernces

• 1、 Bentley, T. William,Jones, Robert O,Kang, Dae Ho,Koo, Sun. "The SN3-SN2 spectrum. Rate constants and product selectivities for solvolyses of benzenesulfonyl chlorides in aqueous alcohols". scheme or table. p. 799 - 806. Retrieved 2010/06/16.