N-(2-formylphenyl)acetamide

• ChemBase ID: 271792
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N(c1c(C=O)cccc1)C(=O)C
• Canonical SMILES: O=Cc1ccccc1NC(=O)C
• InChI: InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12)
• InChIKey: OWMJAQBUFVTERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-formylphenyl)acetamide
• IUPAC Traditional name: N-(2-formylphenyl)acetamide
• Synonyms: N-(2-formylphenyl)acetamide; N-(2-FORMYL-PHENYL)-ACETAMIDE

Database IDs

• CAS Number: 13493-47-5
• MDL Number: MFCD06739581
• PubChem SID: 164327702
• PubChem CID: 326664

CALCULATED PROPERTIES

• Acid pKa: 12.997449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5734586
• LogD (pH = 7.4): 1.5734575
• Log P: 1.5734586
• Molar Refractivity: 47.505 cm^3
• Polarizability: 17.106054 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%; 98%