5-fluoro-2-formylbenzonitrile

• ChemBase ID: 98952
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: O=Cc1ccc(cc1C#N)F
• Canonical SMILES: N#Cc1cc(F)ccc1C=O
• InChI: InChI=1S/C8H4FNO/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,5H
• InChIKey: BCALQXIOWJBFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-formylbenzonitrile
• IUPAC Traditional name: 5-fluoro-2-formylbenzonitrile
• Synonyms: 2-Cyano-4-fluorobenzaldehyde; 5-Fluoro-2-formylbenzonitrile; 2-Cyano-4-fluorobenzaldehyde

Database IDs

• CAS Number: 77532-90-2
• MDL Number: MFCD08275455
• PubChem SID: 162085275
• PubChem CID: 20296688

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: 13.764547 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 95+%