pentafluoropropanenitrile

• ChemBase ID: 98546
• Molecular Formular: C3F5N
• Molecular Mass: 145.030816
• Monoisotopic Mass: 144.99509011
• SMILES: FC(F)(F)C(F)(F)C#N
• Canonical SMILES: N#CC(C(F)(F)F)(F)F
• InChI: InChI=1S/C3F5N/c4-2(5,1-9)3(6,7)8
• InChIKey: MTLOQUGSPBVZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoropropanenitrile
• IUPAC Traditional name: pentafluoropropanenitrile
• Synonyms: Pentafluoropropionitrile 97%

Database IDs

• CAS Number: 422-04-8
• MDL Number: MFCD00039479
• PubChem SID: 162084954
• PubChem CID: 67906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6675745
• LogD (pH = 7.4): 1.6675745
• Log P: 1.6675745
• Molar Refractivity: 17.3012 cm^3
• Polarizability: 6.2331147 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -35°C

Safety Information

• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - PC5758

Cylinder - CGA 110 connection