2,4-dibromo-1-nitrobenzene

• ChemBase ID: 294133
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: O=[N+](c1ccc(Br)cc1Br)[O-]
• Canonical SMILES: Brc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H3Br2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
• InChIKey: DXRVYZGVVFZCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51686-78-3
• MDL Number: MFCD02660416
• PubChem SID: 180679664
• PubChem CID: 12315646

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: 18.358889 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%