4-[(3-methylphenyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49840
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c1([N+](=O)[O-])c(Nc2cc(ccc2)C)ccc(c1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)Nc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C14H12N2O4/c1-9-3-2-4-11(7-9)15-12-6-5-10(14(17)18)8-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
• InChIKey: NGWFFJPMUNMSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(3-methylphenyl)amino]-3-nitrobenzoic acid
• Synonyms: 3-Nitro-4-(3-toluidino)benzoic acid

Database IDs

• MDL Number: MFCD02939944
• PubChem SID: 162054603
• PubChem CID: 7110882

CALCULATED PROPERTIES

• Acid pKa: 4.2827144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5834205
• LogD (pH = 7.4): 1.8486495
• Log P: 4.82416
• Molar Refractivity: 74.1663 cm^3
• Polarizability: 27.04877 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false