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

• ChemBase ID: 290310
• Molecular Formular: C10H13BrN2O3
• Molecular Mass: 289.12582
• Monoisotopic Mass: 288.01095429
• SMILES: O=[N+](c1cc(Br)c(OCC)cc1NCC)[O-]
• Canonical SMILES: CCNc1cc(OCC)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C10H13BrN2O3/c1-3-12-8-6-10(16-4-2)7(11)5-9(8)13(14)15/h5-6,12H,3-4H2,1-2H3
• InChIKey: GVTPMIRSLYSXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1280786-88-0
• PubChem SID: 180675841
• PubChem CID: 53216248

CALCULATED PROPERTIES

• Acid pKa: 12.541252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3607054
• LogD (pH = 7.4): 3.3607054
• Log P: 3.3607054
• Molar Refractivity: 66.1555 cm^3
• Polarizability: 24.332249 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%