2,2,2-trifluoroethyl N-phenylcarbamate

• ChemBase ID: 251005
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(COC(=O)Nc1ccccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-15-8(14)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
• InChIKey: DWYDJEHECXADHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-phenylcarbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-phenylcarbamate
• Synonyms: 2,2,2-trifluoroethyl phenylcarbamate

Database IDs

• MDL Number: MFCD00454227
• PubChem SID: 164306915
• PubChem CID: 9722

CALCULATED PROPERTIES

• Acid pKa: 13.019633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7853436
• LogD (pH = 7.4): 2.7853425
• Log P: 2.7853436
• Molar Refractivity: 47.9947 cm^3
• Polarizability: 17.230465 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%