4-bromo-N-[(4-methoxyphenyl)methyl]-2-nitroaniline

• ChemBase ID: 796429
• Molecular Formular: C14H13BrN2O3
• Molecular Mass: 337.16862
• Monoisotopic Mass: 336.01095429
• SMILES: N(c1c(cc(cc1)Br)[N+](=O)[O-])Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C14H13BrN2O3/c1-20-12-5-2-10(3-6-12)9-16-13-7-4-11(15)8-14(13)17(18)19/h2-8,16H,9H2,1H3
• InChIKey: JYXSTHDIPJVKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[(4-methoxyphenyl)methyl]-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N-[(4-methoxyphenyl)methyl]-2-nitroaniline
• Synonyms: 4-BroMo-N-(4-Methoxybenzyl)-2-nitroaniline

Database IDs

• CAS Number: 957062-86-1

CALCULATED PROPERTIES

• Acid pKa: 13.392075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3715625
• LogD (pH = 7.4): 4.371562
• Log P: 4.3715625
• Molar Refractivity: 81.2709 cm^3
• Polarizability: 30.112755 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%