2-bromo-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene

• ChemBase ID: 11849
• Molecular Formular: C6H2BrF9
• Molecular Mass: 324.9697088
• Monoisotopic Mass: 323.91961604
• SMILES: C=C(C(C(C(F)(F)F)(F)F)(C(F)(F)F)F)Br
• Canonical SMILES: BrC(=C)C(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H2BrF9/c1-2(7)3(8,5(11,12)13)4(9,10)6(14,15)16/h1H2
• InChIKey: KCLFCDSPXJFUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene
• IUPAC Traditional name: 2-bromo-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene
• Synonyms: 2-Bromo-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene; 2-Bromo-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene 97%

Database IDs

• CAS Number: 234096-31-2
• MDL Number: MFCD00153704
• PubChem SID: 160975156
• PubChem CID: 2736343

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0996065
• LogD (pH = 7.4): 4.0996065
• Log P: 4.0996065
• Molar Refractivity: 38.3941 cm^3
• Polarizability: 14.588763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%