1,3,3-trichloro-1,1-difluoropropane

• ChemBase ID: 7841
• Molecular Formular: C3H3Cl3F2
• Molecular Mass: 183.4117264
• Monoisotopic Mass: 181.92683958
• SMILES: C(CC(Cl)(F)F)(Cl)Cl
• Canonical SMILES: ClC(CC(Cl)(F)F)Cl
• InChI: InChI=1S/C3H3Cl3F2/c4-2(5)1-3(6,7)8/h2H,1H2
• InChIKey: LAKXDZKIXFNBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trichloro-1,1-difluoropropane
• IUPAC Traditional name: 1,3,3-trichloro-1,1-difluoropropane
• Synonyms: 1,3,3-Trichloro-1,1-difluoropropane

Database IDs

• CAS Number: 460-63-9
• MDL Number: MFCD02093297
• PubChem SID: 160971148
• PubChem CID: 150185

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4860609
• LogD (pH = 7.4): 2.4860609
• Log P: 2.4860609
• Molar Refractivity: 31.1031 cm^3
• Polarizability: 11.857591 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-109°C

Safety Information

• TSCA Listed: false