N-(3-cyanophenyl)acetamide

• ChemBase ID: 86029
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: N#Cc1cccc(c1)NC(=O)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,1H3,(H,11,12)
• InChIKey: KXBIARKNAZXRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)acetamide
• IUPAC Traditional name: acetamide, N-(3-cyanophenyl)-
• Synonyms: N-(3-cyanophenyl)acetamide; N-(3-cyanophenyl)acetamide; 3'-Cyanoacetanilide

Database IDs

• CAS Number: 58202-84-9
• MDL Number: MFCD01047361
• PubChem SID: 162073145
• PubChem CID: 737204

CALCULATED PROPERTIES

• Acid pKa: 13.987849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0670524
• LogD (pH = 7.4): 1.0670522
• Log P: 1.0670524
• Molar Refractivity: 46.6426 cm^3
• Polarizability: 17.036257 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.192

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%