1,2-dichloro-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 99849
• Molecular Formular: C3HCl2F3
• Molecular Mass: 164.9412496
• Monoisotopic Mass: 163.94074005
• SMILES: Cl/C=C(/C(F)(F)F)\Cl
• Canonical SMILES: Cl/C=C(/C(F)(F)F)\Cl
• InChI: InChI=1S/C3HCl2F3/c4-1-2(5)3(6,7)8/h1H
• InChIKey: ZHJBJVPTRJNNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: 1,2-dichloro-3,3,3-trifluoroprop-1-ene
• Synonyms: 1,2-Dichloro-3,3,3-trifluoropropene 98%

Database IDs

• CAS Number: 431-27-6
• MDL Number: MFCD08461577
• PubChem SID: 162086096
• PubChem CID: 5371734

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4118316
• LogD (pH = 7.4): 2.4118316
• Log P: 2.4118316
• Molar Refractivity: 26.0996 cm^3
• Polarizability: 9.656333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -109.2°C
• Boiling Point: 54°C
• Flash Point: none°C
• Density: 1.4653
• Refractive Index: 1.367

Safety Information

• Storage Warning: Irritant