2,2,2-trifluoroethyl methanesulfonate

• ChemBase ID: 8216
• Molecular Formular: C3H5F3O3S
• Molecular Mass: 178.1302096
• Monoisotopic Mass: 177.99114968
• SMILES: S(=O)(=O)(OCC(F)(F)F)C
• Canonical SMILES: FC(COS(=O)(=O)C)(F)F
• InChI: InChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3
• InChIKey: ICECLJDLAVVEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl methanesulfonate
• IUPAC Traditional name: 2,2,2-trifluoroethyl methanesulfonate
• Synonyms: 2,2,2-Trifluoroethyl methanesulfonate; 2,2,2-Trifluoroethyl methanesulfonate; 2,2,2-Trifluoromethyl mesylate; 2,2,2-Trifluoroethyl methanesulphonate 98%; 2,2,2-三氟乙基甲磺酸酯

Database IDs

• CAS Number: 25236-64-0
• MDL Number: MFCD00025058
• Beilstein Number: 1863049
• PubChem SID: 24883238; 160971523
• PubChem CID: 556565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37268338
• LogD (pH = 7.4): 0.37268338
• Log P: 0.37268338
• Molar Refractivity: 26.4639 cm^3
• Polarizability: 11.130979 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 103°C; 104 °C; 219.2 °F
• Density: 1.513; 1.513 g/mL at 20 °C(lit.); 1.520
• Refractive Index: 1.367; 1.3670; n20/D 1.367

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%
• Linear Formula: CH3SO3CH2CF3

DETAILS

Sigma Aldrich - 64297

Other Notes
Reagent for 2,2,2-trifluoroethylations, e.g. ether formation1
Packaging
5 mL in glass bottle