pentafluorobut-3-enenitrile

• ChemBase ID: 98902
• Molecular Formular: C4F5N
• Molecular Mass: 157.041516
• Monoisotopic Mass: 156.99509011
• SMILES: N#CC(C(=C(F)F)F)(F)F
• Canonical SMILES: N#CC(C(=C(F)F)F)(F)F
• InChI: InChI=1S/C4F5N/c5-2(3(6)7)4(8,9)1-10
• InChIKey: KADDQZUTOFNHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobut-3-enenitrile
• IUPAC Traditional name: pentafluorobut-3-enenitrile
• Synonyms: 2,2,3,4,4-Pentafluorobut-3-enenitrile; Perfluorobut-3-enenitrile 97+%

Database IDs

• CAS Number: 7792-66-7
• PubChem SID: 162085235
• PubChem CID: 21265080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3982984
• LogD (pH = 7.4): 1.3982984
• Log P: 1.3982984
• Molar Refractivity: 32.2712 cm^3
• Polarizability: 7.598532 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-48°C

Safety Information

• Storage Warning: Toxic/Harmful