3-amino-4-nitrobenzoic acid

• ChemBase ID: 78045
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: OC(=O)c1cc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,8H2,(H,10,11)
• InChIKey: LYCCVBLUKJRDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-nitrobenzoic acid
• IUPAC Traditional name: 3-amino-4-nitrobenzoic acid
• Synonyms: 2-Amino-4-carboxynitrobenzene; 3-Amino-4-nitrobenzoic acid

Database IDs

• CAS Number: 6968-22-5
• PubChem SID: 162042879
• PubChem CID: 228071

CALCULATED PROPERTIES

• Acid pKa: 4.1478195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.02369645
• LogD (pH = 7.4): -1.6763858
• Log P: 1.391887
• Molar Refractivity: 45.3393 cm^3
• Polarizability: 15.83093 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant