2-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene

• ChemBase ID: 98554
• Molecular Formular: C6H3ClF6
• Molecular Mass: 224.5314392
• Monoisotopic Mass: 223.9827471
• SMILES: FC(/C=C/C=C(/C(F)(F)F)\Cl)(F)F
• Canonical SMILES: Cl/C(=C\C=C\C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C6H3ClF6/c7-4(6(11,12)13)2-1-3-5(8,9)10/h1-3H
• InChIKey: SJCYCPLWJASEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene
• IUPAC Traditional name: 2-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene
• Synonyms: 2-Chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene

Database IDs

• CAS Number: 885276-10-8
• PubChem SID: 162084962
• PubChem CID: 45075677

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.372912
• LogD (pH = 7.4): 3.372912
• Log P: 3.372912
• Molar Refractivity: 38.2226 cm^3
• Polarizability: 12.69912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant