(2Z)-2-chloro-1,1,1,4,4,4-hexafluorobut-2-ene

• ChemBase ID: 7005
• Molecular Formular: C4HClF6
• Molecular Mass: 198.4941592
• Monoisotopic Mass: 197.96709703
• SMILES: C(/C=C(/C(F)(F)F)\Cl)(F)(F)F
• Canonical SMILES: Cl/C(=C\C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C4HClF6/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1-
• InChIKey: JRENXZBKMHPULY-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-chloro-1,1,1,4,4,4-hexafluorobut-2-ene
• IUPAC Traditional name: (2Z)-2-chloro-1,1,1,4,4,4-hexafluorobut-2-ene
• Synonyms: 2-Chloro-1,1,1,4,4,4-hexafluoro-2-butene

Database IDs

• CAS Number: 400-44-2
• MDL Number: MFCD00069088
• PubChem SID: 160970312
• PubChem CID: 5371687

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8456962
• LogD (pH = 7.4): 2.8456962
• Log P: 2.8456962
• Molar Refractivity: 27.904 cm^3
• Polarizability: 9.632386 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 33°C
• Density: 1.427

Safety Information

• Storage Warning: TOXIC BY INHALATION, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%