4-nitro-N-(2-nitrophenyl)-N-phenylaniline

• ChemBase ID: 175365
• Molecular Formular: C18H13N3O4
• Molecular Mass: 335.31352
• Monoisotopic Mass: 335.09060591
• SMILES: N(c1ccc(cc1)[N+](=O)[O-])(c1c(cccc1)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N(c1ccccc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C18H13N3O4/c22-20(23)16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)21(24)25/h1-13H
• InChIKey: HVISYOAXBITWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-(2-nitrophenyl)-N-phenylaniline
• IUPAC Traditional name: 4-nitro-N-(2-nitrophenyl)-N-phenylaniline
• Synonyms: 2-Nitro-N-(4-nitrophenyl)-N-phenyl-benzenamine; 2-Nitrophenyl-(4-nitrophenyl)phenylamine

Database IDs

• CAS Number: 887407-14-9
• PubChem SID: 164231275
• PubChem CID: 29985632

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1747746
• LogD (pH = 7.4): 5.1747746
• Log P: 5.1747746
• Molar Refractivity: 93.8679 cm^3
• Polarizability: 34.369236 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; DMF; DMSO; Ethyl Acetate
• Apperance: Bright Yellow Solid
• Melting Point: 132-135°C

REFERENCES

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