3-methoxy-4-methylbenzonitrile

• ChemBase ID: 75387
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: O(c1c(ccc(c1)C#N)C)C
• Canonical SMILES: COc1cc(C#N)ccc1C
• InChI: InChI=1S/C9H9NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,1-2H3
• InChIKey: QLJZMAGXHHXXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-methylbenzonitrile
• IUPAC Traditional name: 3-methoxy-4-methylbenzonitrile
• Synonyms: 5-Cyano-2-methylanisole; 4-Cyano-2-methoxytoluene; 3-Methoxy-4-methylbenzonitrile

Database IDs

• CAS Number: 3556-60-3
• MDL Number: MFCD03428590
• PubChem SID: 162040305
• PubChem CID: 14752994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1850922
• LogD (pH = 7.4): 2.1850922
• Log P: 2.1850922
• Molar Refractivity: 43.284 cm^3
• Polarizability: 16.439922 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54°C
• Hydrophobicity(logP): 2.318

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%