(2E)-2,3-dibromo-1,1,1,4,4,4-hexafluorobut-2-ene

• ChemBase ID: 8726
• Molecular Formular: C4Br2F6
• Molecular Mass: 321.8412192
• Monoisotopic Mass: 319.82709332
• SMILES: C(=C(\C(F)(F)F)/Br)(/C(F)(F)F)\Br
• Canonical SMILES: Br/C(=C(\C(F)(F)F)/Br)/C(F)(F)F
• InChI: InChI=1S/C4Br2F6/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+
• InChIKey: AXAMFVOTWJBOCA-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2,3-dibromo-1,1,1,4,4,4-hexafluorobut-2-ene; 2,3-dibromo-1,1,1,4,4,4-hexafluorobut-2-ene
• IUPAC Traditional name: (2E)-2,3-dibromo-1,1,1,4,4,4-hexafluorobut-2-ene; 2,3-dibromo-1,1,1,4,4,4-hexafluorobut-2-ene
• Synonyms: 2,3-Dibromohexafluoro-2-butene; 2,3-Dibromohexafluorobut-2-ene 97%

Database IDs

• CAS Number: 384-51-0
• MDL Number: MFCD01862090
• PubChem SID: 160972033
• PubChem CID: 2773988

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4118752
• LogD (pH = 7.4): 3.4118752
• Log P: 3.4118752
• Molar Refractivity: 38.2562 cm^3
• Polarizability: 14.211428 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C
• Boiling Point: 104-106°C
• Flash Point: none°C
• Refractive Index: 1.396; 1.416

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC9654

see: R.N.Hazeldine J. Chem. Soc., 1952 2504