1,8-dibromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

• ChemBase ID: 8728
• Molecular Formular: C8Br2F16
• Molecular Mass: 559.8680512
• Monoisotopic Mass: 557.81112552
• SMILES: C(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Br)(F)F
• Canonical SMILES: FC(C(C(C(Br)(F)F)(F)F)(F)F)(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8Br2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26
• InChIKey: LYRJPHOHVRHNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dibromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
• IUPAC Traditional name: 1,8-dibromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
• Synonyms: 1,8-Dibromoperfluorooctane; 1,8-Dibromoperfluorooctane 96%

Database IDs

• CAS Number: 812-58-8
• MDL Number: MFCD00153111
• PubChem SID: 160972035
• PubChem CID: 2736786

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9996924
• LogD (pH = 7.4): 6.9996924
• Log P: 6.9996924
• Molar Refractivity: 56.1638 cm^3
• Polarizability: 22.451044 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40°C
• Boiling Point: 180°C
• Flash Point: none°C
• Density: >1.800

Safety Information

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

Product Information

• Purity: 96%