3-chloro-1,1,1-trifluoropropane

• ChemBase ID: 7008
• Molecular Formular: C3H4ClF3
• Molecular Mass: 132.5120696
• Monoisotopic Mass: 131.99536247
• SMILES: C(CCCl)(F)(F)F
• Canonical SMILES: ClCCC(F)(F)F
• InChI: InChI=1S/C3H4ClF3/c4-2-1-3(5,6)7/h1-2H2
• InChIKey: ZPIFKCVYZBVZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,1,1-trifluoropropane
• IUPAC Traditional name: 3-chloro-1,1,1-trifluoropropane
• Synonyms: 3-Chloro-1,1,1-trifluoropropane

Database IDs

• CAS Number: 460-35-5
• MDL Number: MFCD00069094
• PubChem SID: 160970315
• PubChem CID: 10000

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8736689
• LogD (pH = 7.4): 1.8736689
• Log P: 1.8736689
• Molar Refractivity: 21.2142 cm^3
• Polarizability: 7.903645 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-46°C

Safety Information

• Storage Warning: IRRITANT, OZONE DEPLETER
• TSCA Listed: false

Product Information

• Purity: 97%; 98%