1,1,1-trifluoro-3-isocyanatopropane

• ChemBase ID: 248618
• Molecular Formular: C4H4F3NO
• Molecular Mass: 139.0758696
• Monoisotopic Mass: 139.02449841
• SMILES: C(CCN=C=O)(F)(F)F
• Canonical SMILES: O=C=NCCC(F)(F)F
• InChI: InChI=1S/C4H4F3NO/c5-4(6,7)1-2-8-3-9/h1-2H2
• InChIKey: QGGBAGWEUXSTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-isocyanatopropane
• IUPAC Traditional name: 1,1,1-trifluoro-3-isocyanatopropane
• Synonyms: 1,1,1-trifluoro-3-isocyanatopropane

Database IDs

• CAS Number: 406-97-3
• MDL Number: MFCD18251103
• PubChem SID: 164304528
• PubChem CID: 63227945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8688538
• LogD (pH = 7.4): 0.8688538
• Log P: 0.8688538
• Molar Refractivity: 23.2401 cm^3
• Polarizability: 8.449593 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%; 97%; 98%