4-(4-nitrophenyl)aniline

• ChemBase ID: 56086
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(ccc(cc1)c1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2
• InChIKey: BOFVBIYTBGDQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)aniline
• IUPAC Traditional name: 4-(4-nitrophenyl)aniline
• Synonyms: (4'-Nitrobiphenyl-4-yl)amine

Database IDs

• CAS Number: 1211-40-1
• MDL Number: MFCD00093527
• PubChem SID: 162060849
• PubChem CID: 14593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7242503
• LogD (pH = 7.4): 2.731437
• Log P: 2.7315295
• Molar Refractivity: 63.2193 cm^3
• Polarizability: 24.27482 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false