1,2,3-trichloro-3,4,4,5,5-pentafluorocyclopent-1-ene

• ChemBase ID: 98563
• Molecular Formular: C5Cl3F5
• Molecular Mass: 261.404516
• Monoisotopic Mass: 259.89857414
• SMILES: ClC1=C(Cl)C(F)(C(C1(F)F)(F)F)Cl
• Canonical SMILES: ClC1=C(Cl)C(C(C1(F)F)(F)F)(F)Cl
• InChI: InChI=1S/C5Cl3F5/c6-1-2(7)4(10,11)5(12,13)3(1,8)9
• InChIKey: JMTPGSMYAMXWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trichloro-3,4,4,5,5-pentafluorocyclopent-1-ene
• IUPAC Traditional name: 1,2,3-trichloro-3,4,4,5,5-pentafluorocyclopent-1-ene
• Synonyms: 3,4,4,5,5-Pentafluoro-1,2,3-trichlorocyclopentene; Perfluoro(1,2,3-trichlorocyclopent-1-ene)

Database IDs

• CAS Number: 3824-97-3
• PubChem SID: 162084969
• PubChem CID: 11230761

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5360973
• LogD (pH = 7.4): 3.5360973
• Log P: 3.5360973
• Molar Refractivity: 38.6735 cm^3
• Polarizability: 14.547485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant