3,3-dichloro-1,1,1-trifluoropropane

• ChemBase ID: 11907
• Molecular Formular: C3H3Cl2F3
• Molecular Mass: 166.9571296
• Monoisotopic Mass: 165.95639012
• SMILES: C(F)(F)(F)CC(Cl)Cl
• Canonical SMILES: ClC(CC(F)(F)F)Cl
• InChI: InChI=1S/C3H3Cl2F3/c4-2(5)1-3(6,7)8/h2H,1H2
• InChIKey: PLTIOZOVDUUXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichloro-1,1,1-trifluoropropane
• IUPAC Traditional name: 3,3-dichloro-1,1,1-trifluoropropane
• Synonyms: 3,3-Dichloro-1,1,1-trifluoropropane

Database IDs

• CAS Number: 460-69-5
• MDL Number: MFCD00800977
• PubChem SID: 160975214
• PubChem CID: 10002

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2715025
• LogD (pH = 7.4): 2.2715025
• Log P: 2.2715025
• Molar Refractivity: 26.2683 cm^3
• Polarizability: 9.895806 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72°C

Safety Information

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

Product Information

• Purity: 98%