1,1,1-trifluorobutane

• ChemBase ID: 95112
• Molecular Formular: C4H7F3
• Molecular Mass: 112.0935896
• Monoisotopic Mass: 112.04998488
• SMILES: FC(CCC)(F)F
• Canonical SMILES: CCCC(F)(F)F
• InChI: InChI=1S/C4H7F3/c1-2-3-4(5,6)7/h2-3H2,1H3
• InChIKey: LDRPULCXZDDSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorobutane
• IUPAC Traditional name: 1,1,1-trifluorobutane
• Synonyms: 1,1,1-Trifluorobutane 97%

Database IDs

• CAS Number: 460-34-4
• MDL Number: MFCD07777217
• PubChem SID: 162081762
• PubChem CID: 14512801

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.432162
• LogD (pH = 7.4): 2.432162
• Log P: 2.432162
• Molar Refractivity: 20.9895 cm^3
• Polarizability: 7.639815 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -115°C
• Boiling Point: 17°C
• Density: 1.014
• Refractive Index: 1.2921