7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

• ChemBase ID: 98134
• Molecular Formular: C8H2Br3F13
• Molecular Mass: 584.7927216
• Monoisotopic Mass: 581.74990292
• SMILES: FC(C(F)(F)C(F)(F)C(F)(F)C(C(C(CBr)(Br)Br)(F)F)(F)F)(F)F
• Canonical SMILES: BrCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Br)Br
• InChI: InChI=1S/C8H2Br3F13/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2
• InChIKey: OKURPQGPBHMFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• IUPAC Traditional name: 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• Synonyms: 7,7,8-Tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane; 2,2-Dibromo-2-(perfluorohex-1-yl)ethyl bromide; 2-(perfluorohex-1-yl)-1,2,2-tribromoethane; 1,2,2-Tribromo-1H,1H-tridecafluorooctane

Database IDs

• CAS Number: 59665-25-7
• PubChem SID: 162084595
• PubChem CID: 23236470

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.0961957
• LogD (pH = 7.4): 7.0961957
• Log P: 7.0961957
• Molar Refractivity: 63.2241 cm^3
• Polarizability: 25.174742 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 28-29°C
• Boiling Point: 116°C/1mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive