1,1,3-trifluoropropane

• ChemBase ID: 99870
• Molecular Formular: C3H5F3
• Molecular Mass: 98.0670096
• Monoisotopic Mass: 98.03433482
• SMILES: FC(CCF)F
• Canonical SMILES: FCCC(F)F
• InChI: InChI=1S/C3H5F3/c4-2-1-3(5)6/h3H,1-2H2
• InChIKey: GQSMEOJGQJMOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trifluoropropane
• IUPAC Traditional name: 1,1,3-trifluoropropane
• Synonyms: 1,1,3-Trifluoropropane 97%

Database IDs

• CAS Number: 24270-67-5
• MDL Number: MFCD07784186
• PubChem SID: 162086117
• PubChem CID: 12927177

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1091536
• LogD (pH = 7.4): 1.1091536
• Log P: 1.1091536
• Molar Refractivity: 15.5814 cm^3
• Polarizability: 5.9096813 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45°C
• Density: 1.182
• Refractive Index: 1.309

Safety Information

• Storage Warning: Flammable