3,4-dichloro-3,4,4-trifluorobut-1-ene

• ChemBase ID: 97619
• Molecular Formular: C4H3Cl2F3
• Molecular Mass: 178.9678296
• Monoisotopic Mass: 177.95639012
• SMILES: ClC(C(C=C)(F)Cl)(F)F
• Canonical SMILES: C=CC(C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C4H3Cl2F3/c1-2-3(5,7)4(6,8)9/h2H,1H2
• InChIKey: WBBGKGBZAUXPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-3,4,4-trifluorobut-1-ene
• IUPAC Traditional name: 3,4-dichloro-3,4,4-trifluorobut-1-ene
• Synonyms: 3,4-dichloro-3,4,4-trifluorobut-1-ene

Database IDs

• CAS Number: 374-26-5
• MDL Number: MFCD00155750
• PubChem SID: 162084215
• PubChem CID: 2782511

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1986275
• LogD (pH = 7.4): 3.1986275
• Log P: 3.1986275
• Molar Refractivity: 31.0031 cm^3
• Polarizability: 11.371631 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79°C

Safety Information

• Storage Warning: Irritant