2-[(3-acetylphenyl)carbamoyl]benzoic acid

• ChemBase ID: 42170
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H13NO4/c1-10(18)11-5-4-6-12(9-11)17-15(19)13-7-2-3-8-14(13)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)
• InChIKey: FBFFSUCSLKYKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-acetylphenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(3-acetylphenyl)carbamoyl]benzoic acid
• Synonyms: 2-[(3-Acetylanilino)carbonyl]benzene-carboxylic acid; 2-[(3-acetylanilino)carbonyl]benzenecarboxylic acid

Database IDs

• CAS Number: 194784-73-1
• MDL Number: MFCD00090455
• PubChem SID: 162046933
• PubChem CID: 585251

CALCULATED PROPERTIES

• Acid pKa: 2.9102945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26323393
• LogD (pH = 7.4): -1.2040848
• Log P: 2.280361
• Molar Refractivity: 79.2505 cm^3
• Polarizability: 29.013908 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%