1,1-difluoropropane

• ChemBase ID: 94811
• Molecular Formular: C3H6F2
• Molecular Mass: 80.0765464
• Monoisotopic Mass: 80.04375663
• SMILES: FC(CC)F
• Canonical SMILES: CCC(F)F
• InChI: InChI=1S/C3H6F2/c1-2-3(4)5/h3H,2H2,1H3
• InChIKey: CTJAKAQLCQKBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoropropane
• IUPAC Traditional name: 1,1-difluoropropane
• Synonyms: 1,1-Difluoropropane (FC-272fb) 97%

Database IDs

• CAS Number: 430-61-5
• MDL Number: MFCD09258968
• PubChem SID: 162081465
• PubChem CID: 12545136

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2884896
• LogD (pH = 7.4): 1.2884896
• Log P: 1.2884896
• Molar Refractivity: 15.9124 cm^3
• Polarizability: 5.8876824 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant