1,1-dichloro-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 10401
• Molecular Formular: C3HCl2F3
• Molecular Mass: 164.9412496
• Monoisotopic Mass: 163.94074005
• SMILES: C(=CC(F)(F)F)(Cl)Cl
• Canonical SMILES: ClC(=CC(F)(F)F)Cl
• InChI: InChI=1S/C3HCl2F3/c4-2(5)1-3(6,7)8/h1H
• InChIKey: ISCYUDAHBJMFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: 1,1-dichloro-3,3,3-trifluoroprop-1-ene
• Synonyms: 1,1-Dichloro-3,3,3-trifluoropropene

Database IDs

• CAS Number: 460-70-8
• MDL Number: MFCD02184272
• PubChem SID: 160973708
• PubChem CID: 120252

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6121993
• LogD (pH = 7.4): 2.6121993
• Log P: 2.6121993
• Molar Refractivity: 36.9814 cm^3
• Polarizability: 9.661684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%