3-fluoro-2-formylbenzonitrile

• ChemBase ID: 100886
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: O=Cc1c(cccc1F)C#N
• Canonical SMILES: O=Cc1c(C#N)cccc1F
• InChI: InChI=1S/C8H4FNO/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3,5H
• InChIKey: HNOBFDBEJGASHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-formylbenzonitrile
• IUPAC Traditional name: 3-fluoro-2-formylbenzonitrile
• Synonyms: 2-Cyano-6-fluorobenzaldehyde

Database IDs

• MDL Number: MFCD07368775
• PubChem SID: 162087001
• PubChem CID: 2783394

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: 13.766559 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic