2-bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene

• ChemBase ID: 93416
• Molecular Formular: C5H2BrF7
• Molecular Mass: 274.9622024
• Monoisotopic Mass: 273.9228096
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(=C)Br
• Canonical SMILES: BrC(=C)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H2BrF7/c1-2(6)3(7,8)4(9,10)5(11,12)13/h1H2
• InChIKey: XKBHBVFIWWDGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene
• IUPAC Traditional name: 2-bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene
• Synonyms: 2-Bromo-2-(heptafluoropropyl)ethylene; 2-Bromo-3,3,4,4,5,5,5-heptafluoropent-1-ene 97%

Database IDs

• CAS Number: 96916-53-9
• MDL Number: MFCD00153702
• PubChem SID: 162080101
• PubChem CID: 2736339

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6606274
• LogD (pH = 7.4): 3.6606274
• Log P: 3.6606274
• Molar Refractivity: 33.452 cm^3
• Polarizability: 12.686502 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant