3,5-dibromo-6-chloro-2,2,3,4,4,5,6,6-octafluorohexanenitrile

• ChemBase ID: 98583
• Molecular Formular: C6Br2ClF8N
• Molecular Mass: 433.3191256
• Monoisotopic Mass: 430.79582645
• SMILES: ClC(C(F)(C(F)(F)C(C(C#N)(F)F)(Br)F)Br)(F)F
• Canonical SMILES: N#CC(C(C(C(C(Cl)(F)F)(Br)F)(F)F)(Br)F)(F)F
• InChI: InChI=1S/C6Br2ClF8N/c7-3(12,2(10,11)1-18)5(14,15)4(8,13)6(9,16)17
• InChIKey: LEALPJJULCBRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-6-chloro-2,2,3,4,4,5,6,6-octafluorohexanenitrile
• IUPAC Traditional name: 3,5-dibromo-6-chloro-2,2,3,4,4,5,6,6-octafluorohexanenitrile
• Synonyms: 5-Chloro-2,4-dibromooctafluoropentanonitrile 97%

Database IDs

• MDL Number: MFCD08461581
• PubChem SID: 162084986
• PubChem CID: 2773503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7361193
• LogD (pH = 7.4): 4.7361193
• Log P: 4.7361193
• Molar Refractivity: 51.6102 cm^3
• Polarizability: 20.024485 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant