N-[(4-methoxyphenyl)methyl]-3-nitroaniline

• ChemBase ID: 44271
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(ccc(cc1)CNc1cccc(c1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1)CNc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O3/c1-19-14-7-5-11(6-8-14)10-15-12-3-2-4-13(9-12)16(17)18/h2-9,15H,10H2,1H3
• InChIKey: KEAKJFQOFXVQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-nitroaniline
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-nitroaniline
• Synonyms: N-(4-Methoxybenzyl)-3-nitroaniline

Database IDs

• CAS Number: 305851-22-3
• MDL Number: MFCD00024365
• PubChem SID: 162049034
• PubChem CID: 2987203

CALCULATED PROPERTIES

• Acid pKa: 18.940582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.952362
• LogD (pH = 7.4): 2.9528043
• Log P: 2.95281
• Molar Refractivity: 74.6523 cm^3
• Polarizability: 27.278034 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 99 °C; 98-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%