4-bromo-N-ethyl-5-methoxy-2-nitroaniline

• ChemBase ID: 290316
• Molecular Formular: C9H11BrN2O3
• Molecular Mass: 275.09924
• Monoisotopic Mass: 273.99530422
• SMILES: O=[N+](c1cc(Br)c(OC)cc1NCC)[O-]
• Canonical SMILES: CCNc1cc(OC)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C9H11BrN2O3/c1-3-11-7-5-9(15-2)6(10)4-8(7)12(13)14/h4-5,11H,3H2,1-2H3
• InChIKey: VYNXNDSCAJEVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-ethyl-5-methoxy-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N-ethyl-5-methoxy-2-nitroaniline
• Synonyms: 4-Bromo-N-ethyl-5-methoxy-2-nitroaniline

Database IDs

• CAS Number: 1280786-60-8
• PubChem SID: 180675847
• PubChem CID: 53216247

CALCULATED PROPERTIES

• Acid pKa: 12.546744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0038974
• LogD (pH = 7.4): 3.0038974
• Log P: 3.0038974
• Molar Refractivity: 61.4069 cm^3
• Polarizability: 22.52954 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%