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

• ChemBase ID: 299494
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: Cc1cccc(c1)NC(=O)c1ccccc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H13NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: AZPJXONNBLOZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 3'-methylphthalanilic acid
• Synonyms: 3'-Methylphthalanilic acid; 2-(3-Methylphenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 85-72-3
• EC Number: 201-626-9
• MDL Number: MFCD00020274
• PubChem SID: 180685025
• PubChem CID: 6821

CALCULATED PROPERTIES

• Acid pKa: 2.9102979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6925441
• LogD (pH = 7.4): -0.2481848
• Log P: 3.236135
• Molar Refractivity: 73.8889 cm^3
• Polarizability: 27.027512 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TH8500000
• 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%