3-fluorobenzoyl cyanide

• ChemBase ID: 798044
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: C(=O)(C#N)c1cc(ccc1)F
• Canonical SMILES: N#CC(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H4FNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4H
• InChIKey: FWGBEQPOWGEMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzoyl cyanide
• IUPAC Traditional name: 3-fluorobenzoyl cyanide
• Synonyms: (3-Fluoro-phenyl)-oxo-acetonitrile

Database IDs

• CAS Number: 658-08-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8578049
• LogD (pH = 7.4): 1.8578049
• Log P: 1.8578049
• Molar Refractivity: 37.4514 cm^3
• Polarizability: 13.619758 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%