pentadecafluorooctanenitrile

• ChemBase ID: 8871
• Molecular Formular: C8F15N
• Molecular Mass: 395.068348
• Monoisotopic Mass: 394.97912231
• SMILES: C(C(C(C(C(C(C#N)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: N#CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8F15N/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23
• InChIKey: FULLNJNBFUCVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecafluorooctanenitrile
• IUPAC Traditional name: pentadecafluorooctanenitrile
• Synonyms: Pentadecafluorooctanenitrile; 1-Cyanopentadecafluoroheptane; Perfluorooctanenitrile 97%; Perfluorooctanonitrile

Database IDs

• CAS Number: 647-12-1
• MDL Number: MFCD00039481
• PubChem SID: 160972178
• PubChem CID: 69536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1707883
• LogD (pH = 7.4): 5.1707883
• Log P: 5.1707883
• Molar Refractivity: 40.6412 cm^3
• Polarizability: 15.813202 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 100-102°C/705mm
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 97%