4-amino-3,5-dinitrobenzoic acid

• ChemBase ID: 796709
• Molecular Formular: C7H5N3O6
• Molecular Mass: 227.1311
• Monoisotopic Mass: 227.0178349
• SMILES: c1(C(=O)O)cc(c(c(c1)[N+](=O)[O-])N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H5N3O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,8H2,(H,11,12)
• InChIKey: RMVUGEPUWQMQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 4-amino-3,5-dinitrobenzoic acid
• Synonyms: 4-AMino-3,5-dinitrobenzoic acid

Database IDs

• CAS Number: 7221-27-4

CALCULATED PROPERTIES

• Acid pKa: 3.6228166
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.108528085
• LogD (pH = 7.4): -1.3531412
• Log P: 1.9818711
• Molar Refractivity: 50.6556 cm^3
• Polarizability: 17.941162 Å^3
• Polar Surface Area: 149.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%