2,2,2-trifluoroethyl carbamate

• ChemBase ID: 252238
• Molecular Formular: C3H4F3NO2
• Molecular Mass: 143.0645696
• Monoisotopic Mass: 143.01941303
• SMILES: C(COC(=O)N)(F)(F)F
• Canonical SMILES: NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C3H4F3NO2/c4-3(5,6)1-9-2(7)8/h1H2,(H2,7,8)
• InChIKey: PBOAGYSGWIHKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl carbamate
• Synonyms: 2,2,2-trifluoroethyl carbamate

Database IDs

• CAS Number: 461-37-0
• MDL Number: MFCD00460713
• PubChem SID: 164308148
• PubChem CID: 9504098

CALCULATED PROPERTIES

• Acid pKa: 11.5135355
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.54409945
• LogD (pH = 7.4): 0.5441289
• Log P: 0.54409903
• Molar Refractivity: 21.5396 cm^3
• Polarizability: 8.200587 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 0.584

Product Information

• Purity: 95%