2,2-difluoroethyl trifluoromethanesulfonate

• ChemBase ID: 9127
• Molecular Formular: C3H3F5O3S
• Molecular Mass: 214.111136
• Monoisotopic Mass: 213.97230606
• SMILES: S(=O)(=O)(C(F)(F)F)OCC(F)F
• Canonical SMILES: FC(COS(=O)(=O)C(F)(F)F)F
• InChI: InChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2
• InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2-difluoroethyl trifluoromethanesulfonate
• Synonyms: 2,2-Difluoroethyl trifluoromethanesulfonate; 2,2-Difluoroethyl trifluoromethanesulphonate 98%

Database IDs

• CAS Number: 74427-22-8
• MDL Number: MFCD02093342
• PubChem SID: 160972434
• PubChem CID: 2774089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9923335
• LogD (pH = 7.4): 1.9923335
• Log P: 1.9923335
• Molar Refractivity: 26.0246 cm^3
• Polarizability: 11.289987 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%