8-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

• ChemBase ID: 93820
• Molecular Formular: C8H4BrF13
• Molecular Mass: 427.0006016
• Monoisotopic Mass: 425.92887899
• SMILES: BrCCC(F)(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F
• Canonical SMILES: BrCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H4BrF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2
• InChIKey: AJIHCPVPJZKWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• IUPAC Traditional name: 8-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
• Synonyms: 1-Bromo-1H,1H,2H,2H-perfluorooctane; 1H,1H,2H,2H-Perfluorooctyl bromide

Database IDs

• CAS Number: 161583-34-2
• MDL Number: MFCD03840352
• PubChem SID: 162080485
• PubChem CID: 2783351

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.750123
• LogD (pH = 7.4): 5.750123
• Log P: 5.750123
• Molar Refractivity: 47.5377 cm^3
• Polarizability: 18.637419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant