2-acetamidobenzamide

• ChemBase ID: 41450
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)N
• Canonical SMILES: CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C9H10N2O2/c1-6(12)11-8-5-3-2-4-7(8)9(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)
• InChIKey: WFKPHYKFAOXUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidobenzamide
• IUPAC Traditional name: benzamide, O-acetylamino
• Synonyms: 2-(Acetylamino)benzenecarboxamide

Database IDs

• CAS Number: 33809-77-7
• MDL Number: MFCD00157809
• PubChem SID: 162046213
• PubChem CID: 118553

CALCULATED PROPERTIES

• Acid pKa: 12.761246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7115964
• LogD (pH = 7.4): 0.7115949
• Log P: 0.7115965
• Molar Refractivity: 49.9994 cm^3
• Polarizability: 18.062218 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%