2-(benzyloxy)-4-nitroaniline

• ChemBase ID: 80095
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: [N+](=O)(c1ccc(c(c1)OCc1ccccc1)N)[O-]
• Canonical SMILES: Nc1ccc(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O3/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2
• InChIKey: OTBQGZCBYVALOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-nitroaniline
• IUPAC Traditional name: 2-(benzyloxy)-4-nitroaniline
• Synonyms: 2-(benzyloxy)-4-nitroaniline

Database IDs

• CAS Number: 25945-96-4
• MDL Number: MFCD00276800
• PubChem SID: 162067215
• PubChem CID: 2775797

CALCULATED PROPERTIES

• Acid pKa: 18.34271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6510866
• LogD (pH = 7.4): 2.6511056
• Log P: 2.6511059
• Molar Refractivity: 69.1589 cm^3
• Polarizability: 25.439886 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%