2-[(2-ethylphenyl)carbamoyl]benzoic acid

• ChemBase ID: 299720
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: CCc1ccccc1NC(=O)c1ccccc1C(=O)O
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H15NO3/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
• InChIKey: UGHWNDCTPULXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethylphenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(2-ethylphenyl)carbamoyl]benzoic acid
• Synonyms: 2'-Ethylphthalanilic acid; 2-(2-Ethylphenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 19336-72-2
• PubChem SID: 180685251
• PubChem CID: 786597

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.1370728
• LogD (pH = 7.4): 0.19637944
• Log P: 3.6807036
• Molar Refractivity: 78.4899 cm^3
• Polarizability: 28.866858 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.9102533
• H Acceptors: 3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%