4-bromo-N-butyl-5-ethoxy-2-nitroaniline

• ChemBase ID: 290295
• Molecular Formular: C12H17BrN2O3
• Molecular Mass: 317.17898
• Monoisotopic Mass: 316.04225441
• SMILES: O=[N+](c1cc(Br)c(OCC)cc1NCCCC)[O-]
• Canonical SMILES: CCCCNc1cc(OCC)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C12H17BrN2O3/c1-3-5-6-14-10-8-12(18-4-2)9(13)7-11(10)15(16)17/h7-8,14H,3-6H2,1-2H3
• InChIKey: RIJGVEMBLMAOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-butyl-5-ethoxy-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N-butyl-5-ethoxy-2-nitroaniline
• Synonyms: 4-Bromo-N-butyl-5-ethoxy-2-nitroaniline

Database IDs

• CAS Number: 1280786-89-1
• PubChem SID: 180675826
• PubChem CID: 53216254

CALCULATED PROPERTIES

• Acid pKa: 12.371119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3277965
• LogD (pH = 7.4): 4.3277965
• Log P: 4.3277965
• Molar Refractivity: 75.2805 cm^3
• Polarizability: 27.951027 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%