1,4-dichloro-1,1,2,3,4,4-hexafluorobut-2-ene

• ChemBase ID: 11896
• Molecular Formular: C4Cl2F6
• Molecular Mass: 232.9392192
• Monoisotopic Mass: 231.92812468
• SMILES: C(/C(=C(/C(Cl)(F)F)\F)/F)(Cl)(F)F
• Canonical SMILES: F/C(=C(\C(Cl)(F)F)/F)/C(Cl)(F)F
• InChI: InChI=1S/C4Cl2F6/c5-3(9,10)1(7)2(8)4(6,11)12/b2-1+
• InChIKey: AERQHTTXGFFYIB-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-1,1,2,3,4,4-hexafluorobut-2-ene; (2E)-1,4-dichloro-1,1,2,3,4,4-hexafluorobut-2-ene
• IUPAC Traditional name: 1,4-dichloro-1,1,2,3,4,4-hexafluorobut-2-ene; (2E)-1,4-dichloro-1,1,2,3,4,4-hexafluorobut-2-ene
• Synonyms: 1,4-Dichlorohexafluorobut-2-ene 97%; 1,4-Dichlorohexafluoro-2-butene

Database IDs

• CAS Number: 360-88-3
• MDL Number: MFCD00236665
• PubChem SID: 160975203
• PubChem CID: 2736834

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.573147
• LogD (pH = 7.4): 2.573147
• Log P: 2.573147
• Molar Refractivity: 33.113 cm^3
• Polarizability: 11.619313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%