1,1,1,2,4,4-hexafluorobut-2-ene

• ChemBase ID: 98346
• Molecular Formular: C4H2F6
• Molecular Mass: 164.0490992
• Monoisotopic Mass: 164.00606938
• SMILES: FC(F)(/C(=C/C(F)F)/F)F
• Canonical SMILES: FC(/C=C(/C(F)(F)F)\F)F
• InChI: InChI=1S/C4H2F6/c5-2(1-3(6)7)4(8,9)10/h1,3H
• InChIKey: LTVIWHSKXRWJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,4,4-hexafluorobut-2-ene
• IUPAC Traditional name: 1,1,1,2,4,4-hexafluorobut-2-ene
• Synonyms: 1,1,3,4,4,4-Hexafluorobut-2-ene

Database IDs

• PubChem SID: 162105107
• PubChem CID: 21838907

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8955929
• Log P: 1.8955929
• Molar Refractivity: 22.4259 cm^3
• Polarizability: 7.654883 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8955929

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC5377

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