tridecafluoroheptanenitrile

• ChemBase ID: 93556
• Molecular Formular: C7F13N
• Molecular Mass: 345.0608416
• Monoisotopic Mass: 344.98231587
• SMILES: FC(C(C(C(C(C(C#N)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: N#CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7F13N/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20
• InChIKey: NBBJALWGNSZLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecafluoroheptanenitrile
• IUPAC Traditional name: tridecafluoroheptanenitrile
• Synonyms: Perfluoroheptanenitrile

Database IDs

• CAS Number: 62038-08-8
• MDL Number: MFCD03424480
• PubChem SID: 162080241
• PubChem CID: 2782568

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.470145
• LogD (pH = 7.4): 4.470145
• Log P: 4.470145
• Molar Refractivity: 35.9732 cm^3
• Polarizability: 13.895928 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83°C

Safety Information

• Storage Warning: Irritant