2-formyl-5-methoxybenzonitrile

• ChemBase ID: 68669
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)c1c(cc(cc1)OC)C#N
• Canonical SMILES: N#Cc1cc(OC)ccc1C=O
• InChI: InChI=1S/C9H7NO2/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4,6H,1H3
• InChIKey: KEDMRUNNPUDXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-5-methoxybenzonitrile
• IUPAC Traditional name: 2-formyl-5-methoxybenzonitrile
• Synonyms: 2-Cyano-4-methoxybenzaldehyde

Database IDs

• CAS Number: 21962-47-0
• MDL Number: MFCD08275456
• PubChem SID: 162034399
• PubChem CID: 46835342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.384173
• LogD (pH = 7.4): 1.384173
• Log P: 1.384173
• Molar Refractivity: 44.8268 cm^3
• Polarizability: 16.577827 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%