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

• ChemBase ID: 162377
• Molecular Formular: C18H13N3O4
• Molecular Mass: 335.31352
• Monoisotopic Mass: 335.09060591
• SMILES: c1ccc(c(c1)[N+](=O)[O-])N(c1ccccc1)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1N(c1ccccc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C18H13N3O4/c22-20(23)17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21(24)25/h1-13H
• InChIKey: ZVVAXVFTBWYHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127074-39-9
• PubChem SID: 162256512
• PubChem CID: 29974371

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: 34.371544 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: Orange Powder
• Melting Point: 98-99°C

REFERENCES

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