2-[(4-bromo-3-methylphenyl)carbamoyl]benzoic acid

• ChemBase ID: 299758
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: Cc1cc(ccc1Br)NC(=O)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C15H12BrNO3/c1-9-8-10(6-7-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: LDXWLHFTIVKWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromo-3-methylphenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-bromo-3-methylphenyl)carbamoyl]benzoic acid
• Synonyms: 4'-Bromo-3'-methylphthalanilic acid; 2-(4-Bromo-3-methylphenylcarbamoyl)benzoic acid

Database IDs

• MDL Number: MFCD00033328
• PubChem SID: 180685289
• PubChem CID: 4518823

CALCULATED PROPERTIES

• Acid pKa: 2.9102974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4612963
• LogD (pH = 7.4): 0.5205678
• Log P: 4.0048876
• Molar Refractivity: 81.5117 cm^3
• Polarizability: 29.853666 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

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%