octafluorohexanedinitrile

• ChemBase ID: 8853
• Molecular Formular: C6F8N2
• Molecular Mass: 252.0648256
• Monoisotopic Mass: 251.99337377
• SMILES: C(#N)C(C(C(C(C#N)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: N#CC(C(C(C(C#N)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6F8N2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16
• InChIKey: PZIVXXORSILYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octafluorohexanedinitrile
• IUPAC Traditional name: adiponitrile, perfluoro
• Synonyms: Octafluoroadiponitrile; Octafluorohexane-1,6-dinitrile; Perfluorobutane-1,4-dicarbonitrile; Perfluoroadiponitrile; Perfluorohexane-1,6-dinitrile

Database IDs

• CAS Number: 376-53-4
• MDL Number: MFCD00155894
• PubChem SID: 160972160
• PubChem CID: 67826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.654717
• LogD (pH = 7.4): 2.654717
• Log P: 2.654717
• Molar Refractivity: 31.0692 cm^3
• Polarizability: 11.564045 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-63°C; 63°C
• Flash Point: none°C
• Density: 1.4304

Safety Information

• Storage Warning: IRRITANT; Very Toxic
• TSCA Listed: false

Product Information

• Purity: 97%