N-nitro-N-phenylaniline

• ChemBase ID: 175210
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1cccc(c1)N(c1ccccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• InChIKey: AYLBVKUPVXVTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-nitro-N-phenylaniline
• IUPAC Traditional name: N-nitro-N-phenylaniline
• Synonyms: N-Nitro-N-phenyl-benzemamine; N-Nitro-diphenylamine

Database IDs

• CAS Number: 31432-60-7
• PubChem SID: 164231120
• PubChem CID: 14971188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.216807
• LogD (pH = 7.4): 3.216807
• Log P: 3.216807
• Molar Refractivity: 61.357 cm^3
• Polarizability: 22.842876 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Grey Solid
• Melting Point: 81-82°C

Safety Information

• Storage Warning: Moisture and Temperature Sensitive