4-fluoro-2-formylbenzonitrile

• ChemBase ID: 287742
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: N#Cc1ccc(F)cc1C=O
• Canonical SMILES: O=Cc1cc(F)ccc1C#N
• InChI: InChI=1S/C8H4FNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,5H
• InChIKey: AEQJKMYNEQTXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-formylbenzonitrile
• IUPAC Traditional name: 4-fluoro-2-formylbenzonitrile
• Synonyms: 4-Fluoro-2-formylbenzonitrile

Database IDs

• CAS Number: 894779-76-1
• MDL Number: MFCD09864693
• PubChem SID: 180673273
• PubChem CID: 46911814

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: 13.764594 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%