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

• ChemBase ID: 290485
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: O=[N+](c1cc(Br)ccc1NC(C)(C)C)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])NC(C)(C)C
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15/h4-6,12H,1-3H3
• InChIKey: SUIOMWQYRMBEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1135351-95-9
• PubChem SID: 180676016
• PubChem CID: 46739791

CALCULATED PROPERTIES

• Acid pKa: 12.132812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8587203
• LogD (pH = 7.4): 3.8587203
• Log P: 3.8587203
• Molar Refractivity: 64.0007 cm^3
• Polarizability: 23.570332 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%