2-fluoro-3-formylbenzonitrile

• ChemBase ID: 797846
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: c1(c(c(ccc1)C=O)F)C#N
• Canonical SMILES: O=Cc1cccc(c1F)C#N
• InChI: InChI=1S/C8H4FNO/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,5H
• InChIKey: VMYGFQMBUCLOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-formylbenzonitrile
• IUPAC Traditional name: 2-fluoro-3-formylbenzonitrile
• Synonyms: 2-Fluoro-3-formyl-benzonitrile

Database IDs

• CAS Number: 1261823-31-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6845462
• LogD (pH = 7.4): 1.6845462
• Log P: 1.6845462
• Molar Refractivity: 38.58 cm^3
• Polarizability: 13.765519 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%