2-[(4-chloro-2-nitrophenyl)amino]benzoic acid

• ChemBase ID: 812308
• Molecular Formular: C13H9ClN2O4
• Molecular Mass: 292.67456
• Monoisotopic Mass: 292.02508446
• SMILES: c1(C(=O)O)c(cccc1)Nc1c(cc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H9ClN2O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,(H,17,18)
• InChIKey: GBBIOGPNJFKJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-2-nitrophenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(4-chloro-2-nitrophenyl)amino]benzoic acid
• Synonyms: 2-[(4-CHLORO-2-NITROPHENYL)AMINO]-BENZOIC ACID

Database IDs

• CAS Number: 60091-87-4

CALCULATED PROPERTIES

• Acid pKa: 3.7439437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.158434
• LogD (pH = 7.4): 1.6275517
• Log P: 4.9147835
• Molar Refractivity: 72.9257 cm^3
• Polarizability: 27.218681 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%