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

• ChemBase ID: 232883
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: [N+](=O)(c1cc(c(Nc2ccccc2)cc1)N)[O-]
• Canonical SMILES: Nc1cc(ccc1Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O2/c13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h1-8,14H,13H2
• InChIKey: PQMGRVXQAFKVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-N-phenylbenzene-1,2-diamine
• IUPAC Traditional name: 4-nitro-1-N-phenylbenzene-1,2-diamine
• Synonyms: N-(2-amino-4-nitrophenyl)-N-phenylamine

Database IDs

• CAS Number: 55315-12-3
• MDL Number: MFCD00234791
• PubChem SID: 164288793
• PubChem CID: 3750424

CALCULATED PROPERTIES

• Acid pKa: 15.8622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5241964
• LogD (pH = 7.4): 2.5242293
• Log P: 2.5242298
• Molar Refractivity: 66.5693 cm^3
• Polarizability: 24.05941 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.964

Product Information

• Purity: 95%