trifluoroethanecarbonyl isocyanate

• ChemBase ID: 229079
• Molecular Formular: C3F3NO2
• Molecular Mass: 139.0328096
• Monoisotopic Mass: 138.98811291
• SMILES: C(C(=O)N=C=O)(F)(F)F
• Canonical SMILES: O=C=NC(=O)C(F)(F)F
• InChI: InChI=1S/C3F3NO2/c4-3(5,6)2(9)7-1-8
• InChIKey: GDCXCDOQEWMQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroethanecarbonyl isocyanate
• IUPAC Traditional name: trifluoroethanecarbonyl isocyanate
• Synonyms: Trifluoro-acetyl isocyanate

Database IDs

• CAS Number: 14565-32-3
• MDL Number: MFCD01320688
• PubChem SID: 164284989
• PubChem CID: 2733477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40253803
• LogD (pH = 7.4): 0.40253803
• Log P: 0.40253803
• Molar Refractivity: 18.8176 cm^3
• Polarizability: 7.0679903 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.739

Product Information

• Purity: 95%