2-bromo-4-tert-butyl-6-nitroaniline

• ChemBase ID: 289396
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1Br
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)Br)C(C)(C)C
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)6-4-7(11)9(12)8(5-6)13(14)15/h4-5H,12H2,1-3H3
• InChIKey: HLULCDGWDGAVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butyl-6-nitroaniline
• IUPAC Traditional name: 2-bromo-4-tert-butyl-6-nitroaniline
• Synonyms: 2-Bromo-4-(tert-butyl)-6-nitroaniline

Database IDs

• CAS Number: 1027356-55-3
• PubChem SID: 180674927
• PubChem CID: 50997856

CALCULATED PROPERTIES

• Acid pKa: 13.733372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.048113
• LogD (pH = 7.4): 4.048113
• Log P: 4.048113
• Molar Refractivity: 63.3676 cm^3
• Polarizability: 23.503174 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%