bis(2,2,2-trifluoroethyl) carbonate

• ChemBase ID: 258623
• Molecular Formular: C5H4F6O3
• Molecular Mass: 226.0738792
• Monoisotopic Mass: 226.00646331
• SMILES: C(COC(=O)OCC(F)(F)F)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C5H4F6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2
• InChIKey: WLLOZRDOFANZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trifluoroethyl) carbonate
• IUPAC Traditional name: bis(2,2,2-trifluoroethyl) carbonate
• Synonyms: bis(2,2,2-trifluoroethyl) carbonate

Database IDs

• MDL Number: MFCD11857845
• PubChem SID: 164314533
• PubChem CID: 11447463

CALCULATED PROPERTIES

• Acid pKa: 19.753614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4520319
• LogD (pH = 7.4): 2.4520319
• Log P: 2.4520319
• Molar Refractivity: 29.9366 cm^3
• Polarizability: 11.518799 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%