2-nitro-1-N-phenylbenzene-1,4-diamine

• ChemBase ID: 68702
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: N(c1c(cc(cc1)N)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2
• InChIKey: WHJNKCNHEVCICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-N-phenylbenzene-1,4-diamine; 2-nitro-N1-phenylbenzene-1,4-diamine
• IUPAC Traditional name: 4-amino-2-nitrodiphenylamine
• Synonyms: 2-Nitro-4-aminodiphenylamine; 4-amino-2-nitrodiphenylamine

Database IDs

• CAS Number: 2784-89-6
• MDL Number: MFCD00239471
• PubChem SID: 162034432
• PubChem CID: 5464602

CALCULATED PROPERTIES

• Acid pKa: 15.85535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8228273
• LogD (pH = 7.4): 3.824212
• Log P: 3.8242297
• Molar Refractivity: 65.5651 cm^3
• Polarizability: 24.060497 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%