heptafluorobutanenitrile

• ChemBase ID: 9604
• Molecular Formular: C4F7N
• Molecular Mass: 195.0383224
• Monoisotopic Mass: 194.99189655
• SMILES: FC(F)(C(C(C#N)(F)F)(F)F)F
• Canonical SMILES: N#CC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4F7N/c5-2(6,1-12)3(7,8)4(9,10)11
• InChIKey: BOZRBIJGLJJPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluorobutanenitrile
• IUPAC Traditional name: heptafluorobutanenitrile
• Synonyms: Heptafluorobutyronitrile

Database IDs

• CAS Number: 375-00-8
• MDL Number: MFCD00039480
• PubChem SID: 160972911
• PubChem CID: 67808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3682172
• LogD (pH = 7.4): 2.3682172
• Log P: 2.3682172
• Molar Refractivity: 21.9692 cm^3
• Polarizability: 8.146922 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 2-5°C

Safety Information

• Storage Warning: GAS, TOXIC BY INHALATION
• TSCA Listed: false

Product Information

• Purity: 97%