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

• ChemBase ID: 299661
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: c1ccc(c(c1)C(=O)Nc1ccccc1Cl)C(=O)O
• Canonical SMILES: Clc1ccccc1NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: HTQXDQHRVQQKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(2-chlorophenyl)carbamoyl]benzoic acid
• Synonyms: 2'-Chlorophthalanilic acid; 2-(2-Chlorophenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 6273-12-7
• MDL Number: MFCD00029945
• PubChem SID: 180685192
• PubChem CID: 233858

CALCULATED PROPERTIES

• Acid pKa: 2.91004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78293663
• LogD (pH = 7.4): -0.15758744
• Log P: 3.3267581
• Molar Refractivity: 73.6525 cm^3
• Polarizability: 27.17642 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%