N-benzyl-2-nitroaniline

• ChemBase ID: 91146
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: N(c1c(cccc1)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1NCc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2
• InChIKey: LAOUKNRSKBRAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-nitroaniline
• IUPAC Traditional name: N-benzyl-2-nitroaniline
• Synonyms: N-Benzyl-2-nitroaniline; Benzyl-(2-nitro-phenyl)-amine

Database IDs

• CAS Number: 5729/6/6; 5729-06-6
• MDL Number: MFCD00493568
• PubChem SID: 162077850
• PubChem CID: 521800

CALCULATED PROPERTIES

• Acid pKa: 13.579964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7604814
• LogD (pH = 7.4): 3.7604809
• Log P: 3.7604814
• Molar Refractivity: 67.1849 cm^3
• Polarizability: 24.756733 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 96%