3,5,7,8-tetrabromo-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanenitrile

• ChemBase ID: 97307
• Molecular Formular: C8Br4F11N
• Molecular Mass: 638.6907352
• Monoisotopic Mass: 634.65885743
• SMILES: N#CC(C(Br)(C(C(Br)(C(F)(F)C(C(F)(Br)F)(Br)F)F)(F)F)F)(F)F
• Canonical SMILES: N#CC(C(C(C(C(C(C(Br)(F)F)(Br)F)(F)F)(Br)F)(F)F)(Br)F)(F)F
• InChI: InChI=1S/C8Br4F11N/c9-3(15,2(13,14)1-24)6(18,19)4(10,16)7(20,21)5(11,17)8(12,22)23
• InChIKey: HFCXFUSCCAPXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7,8-tetrabromo-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanenitrile
• IUPAC Traditional name: 3,5,7,8-tetrabromo-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanenitrile
• Synonyms: 3,5,7,8-Tetrabromoperfluorooctanenitrile, tech 80%

Database IDs

• MDL Number: MFCD00153273
• PubChem SID: 162083917
• PubChem CID: 2776551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.597843
• LogD (pH = 7.4): 6.597843
• Log P: 6.597843
• Molar Refractivity: 71.4898 cm^3
• Polarizability: 28.273565 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant