2-[(4-chlorophenyl)carbamoyl]benzoic acid

• ChemBase ID: 113280
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: WJSPLHRLEZJTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)carbamoyl]benzoic acid
• Synonyms: N-(4-Chloro-phenyl)-phthalamic acid

Database IDs

• CAS Number: 7142-94-1
• MDL Number: MFCD00029957
• PubChem SID: 162098345
• PubChem CID: 238009

CALCULATED PROPERTIES

• Acid pKa: 2.9102995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7831687
• LogD (pH = 7.4): -0.15758282
• Log P: 3.3267581
• Molar Refractivity: 73.6525 cm^3
• Polarizability: 27.16043 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.126

Product Information

• Purity: 95+%