2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid

• ChemBase ID: 299622
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: Cc1cccc(c1NC(=O)c1ccccc1C(=O)O)C
• Canonical SMILES: OC(=O)c1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C16H15NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: LLECMGGNFBKPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid
• Synonyms: 2',6'-Dimethylphthalanilic acid; 2-(2,6-Dimethylphenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 19368-18-4
• MDL Number: MFCD00029943
• PubChem SID: 180685153
• PubChem CID: 71895

CALCULATED PROPERTIES

• Acid pKa: 2.9102113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2058879
• LogD (pH = 7.4): 0.265228
• Log P: 3.7495563
• Molar Refractivity: 78.9301 cm^3
• Polarizability: 28.791567 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TH8490000
• 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%