2-chloro-1,1,3,4,4-pentafluorobuta-1,3-diene

• ChemBase ID: 94584
• Molecular Formular: C4ClF5
• Molecular Mass: 178.487816
• Monoisotopic Mass: 177.96086878
• SMILES: FC(=C(C(=C(F)F)F)Cl)F
• Canonical SMILES: FC(=C(C(=C(F)F)F)Cl)F
• InChI: InChI=1S/C4ClF5/c5-1(3(7)8)2(6)4(9)10
• InChIKey: ZQZMAJGEFXFVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,3,4,4-pentafluorobuta-1,3-diene
• IUPAC Traditional name: 2-chloro-1,1,3,4,4-pentafluorobuta-1,3-diene
• Synonyms: 2-Chloropentafluoro-1,3-butadiene 97%

Database IDs

• CAS Number: 392-42-7
• MDL Number: MFCD00153098
• PubChem SID: 162081238
• PubChem CID: 2736632

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0045078
• LogD (pH = 7.4): 2.0045078
• Log P: 2.0045078
• Molar Refractivity: 47.3976 cm^3
• Polarizability: 9.283059 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 37°C
• Refractive Index: 1.3385

Safety Information

• Storage Warning: Flammable/Toxic