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

• ChemBase ID: 8708
• Molecular Formular: C6Br2ClF8N
• Molecular Mass: 433.3191256
• Monoisotopic Mass: 430.79582645
• SMILES: C(C(C(C(C(C#N)(F)Br)(F)F)(F)Br)(Cl)F)(F)(F)F
• Canonical SMILES: N#CC(C(C(C(C(F)(F)F)(Cl)F)(Br)F)(F)F)(Br)F
• InChI: InChI=1S/C6Br2ClF8N/c7-2(10,1-18)5(13,14)3(8,11)4(9,12)6(15,16)17
• InChIKey: UYAKDDDHGRMLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile
• IUPAC Traditional name: 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile
• Synonyms: 2,4-Dibromo-5-chlorooctafluoro-pentanonitrile

Database IDs

• CAS Number: 240800-52-6
• MDL Number: MFCD02094597
• PubChem SID: 160972015
• PubChem CID: 3767162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9131103
• LogD (pH = 7.4): 4.9131103
• Log P: 4.9131103
• Molar Refractivity: 51.6939 cm^3
• Polarizability: 20.023813 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%