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

• ChemBase ID: 98141
• Molecular Formular: C8HBr2F13
• Molecular Mass: 503.8807816
• Monoisotopic Mass: 501.82374089
• SMILES: FC(F)(C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(=C/Br)/Br)F)F
• Canonical SMILES: Br/C=C(/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\Br
• InChI: InChI=1S/C8HBr2F13/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H
• InChIKey: YCJFSPFBPAMUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
• IUPAC Traditional name: 1,2-dibromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
• Synonyms: 1,2-Dibromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene; 1,2-Dibromo-1-(perfluorohex-1-yl)ethylene; 1,2-Dibromo-1H-tridecafluorooct-1-ene

Database IDs

• CAS Number: 59665-28-0
• PubChem SID: 162084602
• PubChem CID: 23236469

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.244461
• LogD (pH = 7.4): 6.244461
• Log P: 6.244461
• Molar Refractivity: 55.0756 cm^3
• Polarizability: 21.67051 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

DETAILS

Apollo Scientific Ltd - PC51067

Mixture of E/Z isomers