2-(4-chlorobenzamido)benzoic acid

• ChemBase ID: 241696
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: c1(c(NC(=O)c2ccc(cc2)Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H10ClNO3/c15-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: AOJNOMFMZXRBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzamido)benzoic acid
• IUPAC Traditional name: 2-(4-chlorobenzamido)benzoic acid
• Synonyms: 2-[(4-chlorobenzoyl)amino]benzoic acid

Database IDs

• CAS Number: 34425-87-1
• MDL Number: MFCD00276714
• PubChem SID: 164297606
• PubChem CID: 759351

CALCULATED PROPERTIES

• Acid pKa: 3.5513976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.034548
• LogD (pH = 7.4): 0.6173614
• Log P: 3.9767582
• Molar Refractivity: 73.6525 cm^3
• Polarizability: 27.166985 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 4.101

Product Information

• Purity: 95%