2-bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

• ChemBase ID: 93417
• Molecular Formular: C8H2BrF13
• Molecular Mass: 424.9847216
• Monoisotopic Mass: 423.91322892
• SMILES: FC(C(F)(F)C(F)(C(F)(F)C(C(C(=C)Br)(F)F)(F)F)F)(F)F
• Canonical SMILES: BrC(=C)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2BrF13/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1H2
• InChIKey: KSXRFZHNNOXBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
• IUPAC Traditional name: 2-bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
• Synonyms: 1H,1H-2-Bromoperfluorooct-1-ene; 1-Bromo-1-(perfluorohexyl)ethylene

Database IDs

• CAS Number: 51249-64-0
• MDL Number: MFCD00153728
• PubChem SID: 162080102
• PubChem CID: 2736359

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7625556
• LogD (pH = 7.4): 5.7625556
• Log P: 5.7625556
• Molar Refractivity: 47.456 cm^3
• Polarizability: 18.400253 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 38°C/15mm

Safety Information

• Storage Warning: Irritant