(1E)-1,2-dichloro-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 8954
• Molecular Formular: C3HCl2F3
• Molecular Mass: 164.9412496
• Monoisotopic Mass: 163.94074005
• SMILES: C(/C(=C\Cl)/Cl)(F)(F)F
• Canonical SMILES: Cl/C=C(\C(F)(F)F)/Cl
• InChI: InChI=1S/C3HCl2F3/c4-1-2(5)3(6,7)8/h1H/b2-1+
• InChIKey: ZHJBJVPTRJNNIK-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1,2-dichloro-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: (1E)-1,2-dichloro-3,3,3-trifluoroprop-1-ene
• Synonyms: 1,2-Dichloro-3,3,3-trifluoropropene

Database IDs

• CAS Number: 431-27-6
• MDL Number: MFCD01320785
• PubChem SID: 160972261
• PubChem CID: 11528407

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: 53.7°C
• Density: 1.4653
• Refractive Index: 1.3670

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%