4-formyl-3-methoxybenzonitrile

• ChemBase ID: 180233
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: N#Cc1cc(c(cc1)C=O)OC
• Canonical SMILES: COc1cc(C#N)ccc1C=O
• InChI: InChI=1S/C9H7NO2/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4,6H,1H3
• InChIKey: ZXENVSJZOHXCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-3-methoxybenzonitrile
• IUPAC Traditional name: 4-formyl-3-methoxybenzonitrile
• Synonyms: 2-methoxy-4-cyanobenzaldehyde; 4-Formyl-3-methoxybenzonitrile

Database IDs

• CAS Number: 21962-45-8
• MDL Number: MFCD07779491
• PubChem SID: 164236143
• PubChem CID: 16659251

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: 16.578003 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%