3-formyl-4-methoxybenzonitrile

• ChemBase ID: 144464
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: COc1ccc(cc1C=O)C#N
• Canonical SMILES: O=Cc1cc(C#N)ccc1OC
• InChI: InChI=1S/C9H7NO2/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4,6H,1H3
• InChIKey: HJDXZGCTGAWUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-4-methoxybenzonitrile
• IUPAC Traditional name: 3-formyl-4-methoxybenzonitrile
• Synonyms: 3-Formyl-4-methoxybenzonitrile; 5-Cyano-2-methoxybenzaldehyde

Database IDs

• CAS Number: 21962-53-8
• MDL Number: MFCD13195275
• PubChem SID: 162238679
• PubChem CID: 10241098

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: 16.577152 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-120 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 729426

Packaging
500 mg in glass bottle