1,2-dibromo-4-nitrobenzene

• ChemBase ID: 796685
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])Br)Br
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Br)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: DLLDRYLYVHKDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4-nitrobenzene
• IUPAC Traditional name: 1,2-dibromo-4-nitrobenzene
• Synonyms: 1,2-DibroMo-4-nitrobenzene

Database IDs

• CAS Number: 5411-50-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4507353
• LogD (pH = 7.4): 3.4507353
• Log P: 3.4507353
• Molar Refractivity: 47.6241 cm^3
• Polarizability: 18.35791 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%