3-cyano-N-methylbenzamide

• ChemBase ID: 57507
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1cc(cc(c1)C(=O)NC)C#N
• Canonical SMILES: CNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C9H8N2O/c1-11-9(12)8-4-2-3-7(5-8)6-10/h2-5H,1H3,(H,11,12)
• InChIKey: YMGRILKXIBCQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-methylbenzamide
• IUPAC Traditional name: 3-cyano-N-methylbenzamide
• Synonyms: 3-Cyano-N-methylbenzamide

Database IDs

• CAS Number: 363186-09-8
• MDL Number: MFCD09939344
• PubChem SID: 162062270
• PubChem CID: 22049696

CALCULATED PROPERTIES

• Acid pKa: 14.357497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9036583
• LogD (pH = 7.4): 0.90365833
• Log P: 0.9036584
• Molar Refractivity: 45.7547 cm^3
• Polarizability: 16.832079 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.762

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%