3,3,4,4,5,5-hexafluorocyclopent-1-ene

• ChemBase ID: 93532
• Molecular Formular: C5H2F6
• Molecular Mass: 176.0597992
• Monoisotopic Mass: 176.00606938
• SMILES: FC1(F)C=CC(C1(F)F)(F)F
• Canonical SMILES: FC1(F)C(F)(F)C=CC1(F)F
• InChI: InChI=1S/C5H2F6/c6-3(7)1-2-4(8,9)5(3,10)11/h1-2H
• InChIKey: FHQKLIHFKVAEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5-hexafluorocyclopent-1-ene
• IUPAC Traditional name: 3,3,4,4,5,5-hexafluorocyclopent-1-ene
• Synonyms: 1H,2H-Hexafluorocyclopent-1-ene 97%

Database IDs

• CAS Number: 1005-73-8
• MDL Number: MFCD03792790
• PubChem SID: 162080217
• PubChem CID: 11309822

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6291437
• LogD (pH = 7.4): 2.6291437
• Log P: 2.6291437
• Molar Refractivity: 24.3226 cm^3
• Polarizability: 8.680203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C

Safety Information

• Storage Warning: Irritant