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

• ChemBase ID: 11848
• Molecular Formular: C4HBrF6
• Molecular Mass: 242.9451592
• Monoisotopic Mass: 241.91658135
• SMILES: C(/C(=C/C(F)(F)F)/Br)(F)(F)F
• Canonical SMILES: Br/C(=C\C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C4HBrF6/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1-
• InChIKey: KSWYRKGFPCBMHX-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene; 2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene
• IUPAC Traditional name: (2Z)-2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene; 2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene
• Synonyms: 2-Bromo-1,1,1,4,4,4-hexafluoro-2-butene; 2-Bromo-1,1,1,4,4,4-hexafluorobut-2-ene

Database IDs

• CAS Number: 400-41-9
• MDL Number: MFCD03095421
• PubChem SID: 160975155
• PubChem CID: 5366001

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.010404
• LogD (pH = 7.4): 3.010404
• Log P: 3.010404
• Molar Refractivity: 30.722 cm^3
• Polarizability: 10.934128 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55°C

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%