2-[(3-chlorophenyl)amino]benzoic acid

• ChemBase ID: 287370
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: OC(=O)c1c(Nc2cc(Cl)ccc2)cccc1
• Canonical SMILES: Clc1cccc(c1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: OVMWPVYEBVFZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(3-chlorophenyl)amino]benzoic acid
• Synonyms: 2-((3-Chlorophenyl)amino)benzoic acid

Database IDs

• CAS Number: 13278-36-9
• MDL Number: MFCD01928172
• PubChem SID: 180672901
• PubChem CID: 83293

CALCULATED PROPERTIES

• Acid pKa: 3.8762243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3461204
• LogD (pH = 7.4): 1.7490567
• Log P: 4.974799
• Molar Refractivity: 66.6052 cm^3
• Polarizability: 25.257729 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%