4-bromo-N-(4-nitrophenyl)aniline

• ChemBase ID: 798639
• Molecular Formular: C12H9BrN2O2
• Molecular Mass: 293.11606
• Monoisotopic Mass: 291.98473954
• SMILES: N(c1ccc(cc1)Br)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9BrN2O2/c13-9-1-3-10(4-2-9)14-11-5-7-12(8-6-11)15(16)17/h1-8,14H
• InChIKey: GWRSKJBGTCRACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(4-nitrophenyl)aniline
• IUPAC Traditional name: 4-bromo-N-(4-nitrophenyl)aniline
• Synonyms: 4-bromo-n-(4-nitrophenyl)benzenamine

Database IDs

• CAS Number: 40932-71-6

CALCULATED PROPERTIES

• Acid pKa: 16.284092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.121908
• LogD (pH = 7.4): 4.121908
• Log P: 4.121908
• Molar Refractivity: 68.4875 cm^3
• Polarizability: 25.734049 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%