1-bromo-2-chloro-3,5-dinitrobenzene

• ChemBase ID: 180314
• Molecular Formular: C6H2BrClN2O4
• Molecular Mass: 281.44808
• Monoisotopic Mass: 279.88864623
• SMILES: c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Cl)Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H2BrClN2O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H
• InChIKey: DWZNTFFZRWJFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-3,5-dinitrobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-3,5-dinitrobenzene
• Synonyms: 1-bromo-2-chloro-3,5-dinitrobenzene

Database IDs

• CAS Number: 51796-81-7
• PubChem SID: 164236224
• PubChem CID: 533895

CALCULATED PROPERTIES

• Acid pKa: 18.917295
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2260115
• LogD (pH = 7.4): 3.2260115
• Log P: 3.2260115
• Molar Refractivity: 53.135 cm^3
• Polarizability: 19.407078 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true