4-nitro-N-(4-nitrophenyl)aniline

• ChemBase ID: 162374
• Molecular Formular: C12H9N3O4
• Molecular Mass: 259.21756
• Monoisotopic Mass: 259.05930578
• SMILES: c1cc(ccc1Nc1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H
• InChIKey: MTWHRQTUBOTQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-(4-nitrophenyl)aniline
• IUPAC Traditional name: 4-nitro-N-(4-nitrophenyl)aniline
• Synonyms: 4-Nitro-N-(4-nitrophenyl)benzenamine; 4,4'-Dinitrodiphenylamine; NSC 36659; Bis-(4-nitrophenyl)amine

Database IDs

• CAS Number: 1821-27-8
• PubChem SID: 162256509
• PubChem CID: 235381

CALCULATED PROPERTIES

• Acid pKa: 17.302158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.29314
• LogD (pH = 7.4): 3.29314
• Log P: 3.29314
• Molar Refractivity: 69.1936 cm^3
• Polarizability: 24.8438 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; DMF; DMSO; Ethyl Acetate
• Apperance: Redish-Brown Crystalline Solid
• Melting Point: 216-218°C

REFERENCES

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)