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

• ChemBase ID: 290494
• Molecular Formular: C12H17BrN2O3
• Molecular Mass: 317.17898
• Monoisotopic Mass: 316.04225441
• SMILES: O=[N+](c1cc(Br)c(OCC)cc1NC(C)(C)C)[O-]
• Canonical SMILES: CCOc1cc(NC(C)(C)C)c(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C12H17BrN2O3/c1-5-18-11-7-9(14-12(2,3)4)10(15(16)17)6-8(11)13/h6-7,14H,5H2,1-4H3
• InChIKey: HXTPJLMWDWBTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1280786-66-4
• PubChem SID: 180676025
• PubChem CID: 53216251

CALCULATED PROPERTIES

• Acid pKa: 13.218705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.057857
• LogD (pH = 7.4): 4.0578566
• Log P: 4.057857
• Molar Refractivity: 75.2125 cm^3
• Polarizability: 27.950806 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%