1,1,1-trifluoropropane

• ChemBase ID: 8290
• Molecular Formular: C3H5F3
• Molecular Mass: 98.0670096
• Monoisotopic Mass: 98.03433482
• SMILES: C(F)(F)(F)CC
• Canonical SMILES: CCC(F)(F)F
• InChI: InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3
• InChIKey: KDWQLICBSFIDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 421-07-8
• MDL Number: MFCD00069105
• PubChem SID: 160971597
• PubChem CID: 67899

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9875934
• LogD (pH = 7.4): 1.9875934
• Log P: 1.9875934
• Molar Refractivity: 16.3885 cm^3
• Polarizability: 5.9210367 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -148°C
• Boiling Point: -12°C

Safety Information

• Storage Warning: Flammable; GAS, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC7819M

Cylinder - 1/4" NPT connection