4-bromo-1,2-dinitrobenzene

• ChemBase ID: 289700
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: [O-][N+](=O)c1c(cc(Br)cc1)[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H
• InChIKey: XNXZZFQZGVFMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-dinitrobenzene
• IUPAC Traditional name: 4-bromo-1,2-dinitrobenzene
• Synonyms: 4-Bromo-1,2-dinitrobenzene

Database IDs

• CAS Number: 610-38-8
• MDL Number: MFCD00474634
• PubChem SID: 180675231
• PubChem CID: 61152

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6219668
• LogD (pH = 7.4): 2.6219668
• Log P: 2.6219668
• Molar Refractivity: 46.3218 cm^3
• Polarizability: 17.350418 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%