2-[(2,4-dichlorophenyl)carbamoyl]benzoic acid

• ChemBase ID: 299707
• Molecular Formular: C14H9Cl2NO3
• Molecular Mass: 310.13216
• Monoisotopic Mass: 308.99594851
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H9Cl2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-7H,(H,17,18)(H,19,20)
• InChIKey: JZMNZEQUBPENTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)carbamoyl]benzoic acid
• Synonyms: 2',4'-Dichlorophthalanilic acid; 2-(2,4-Dichlorophenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 19368-21-9
• MDL Number: MFCD00029946
• PubChem SID: 180685238
• PubChem CID: 3883439

CALCULATED PROPERTIES

• Acid pKa: 2.9100397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3869811
• LogD (pH = 7.4): 0.44645673
• Log P: 3.9308028
• Molar Refractivity: 78.4573 cm^3
• Polarizability: 29.101768 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%