1,2-dichloro-1,3,3,3-tetrafluoroprop-1-ene

• ChemBase ID: 97137
• Molecular Formular: C3Cl2F4
• Molecular Mass: 182.9317128
• Monoisotopic Mass: 181.93131824
• SMILES: Cl/C(=C(/C(F)(F)F)\Cl)/F
• Canonical SMILES: F/C(=C(\C(F)(F)F)/Cl)/Cl
• InChI: InChI=1S/C3Cl2F4/c4-1(2(5)6)3(7,8)9
• InChIKey: BJDGSGIFQVXSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-1,3,3,3-tetrafluoroprop-1-ene
• IUPAC Traditional name: 1,2-dichloro-1,3,3,3-tetrafluoroprop-1-ene
• Synonyms: 1,2-Dichlorotetrafluoropropene 97%

Database IDs

• CAS Number: 431-53-8
• MDL Number: MFCD09998175
• PubChem SID: 162083750
• PubChem CID: 12565048

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5613732
• LogD (pH = 7.4): 2.5613732
• Log P: 2.5613732
• Molar Refractivity: 37.0626 cm^3
• Polarizability: 9.75582 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -137°C
• Boiling Point: 47°C
• Flash Point: none°C
• Density: 1.546
• Refractive Index: 1.351

Safety Information

• Storage Warning: Irritant