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

• ChemBase ID: 290507
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: O=[N+](c1ccc(Br)cc1NC(C)(C)C)[O-]
• Canonical SMILES: CC(Nc1cc(Br)ccc1[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)12-8-6-7(11)4-5-9(8)13(14)15/h4-6,12H,1-3H3
• InChIKey: FXOQUYKHAQDUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1163707-73-0
• PubChem SID: 180676038
• PubChem CID: 54759057

CALCULATED PROPERTIES

• Acid pKa: 11.76748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8587203
• LogD (pH = 7.4): 3.85872
• Log P: 3.8587203
• Molar Refractivity: 64.0007 cm^3
• Polarizability: 23.570227 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%