2-[(3,5-dichlorophenyl)carbamoyl]benzoic acid

• ChemBase ID: 299439
• Molecular Formular: C14H9Cl2NO3
• Molecular Mass: 310.13216
• Monoisotopic Mass: 308.99594851
• SMILES: c1ccc(c(c1)C(=O)Nc1cc(cc(c1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H9Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h1-7H,(H,17,18)(H,19,20)
• InChIKey: KJJDJHRRNYTTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dichlorophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(3,5-dichlorophenyl)carbamoyl]benzoic acid
• Synonyms: 3',5'-Dichlorophthalanilic acid; 2-(3,5-Dichlorophenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 19368-25-3
• MDL Number: MFCD00033326
• PubChem SID: 180684970
• PubChem CID: 675820

CALCULATED PROPERTIES

• Acid pKa: 2.9102783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3871946
• LogD (pH = 7.4): 0.4464806
• Log P: 3.9308028
• Molar Refractivity: 78.4573 cm^3
• Polarizability: 29.094183 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%