1,2-dibromo-3-nitrobenzene

• ChemBase ID: 292125
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: O=[N+](c1c(Br)c(Br)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Br)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
• InChIKey: LPOQWSWPRAGSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3-nitrobenzene
• IUPAC Traditional name: 1,2-dibromo-3-nitrobenzene
• Synonyms: 1,2-Dibromo-3-nitrobenzene

Database IDs

• CAS Number: 26429-41-4
• MDL Number: MFCD00049051
• PubChem SID: 180677656
• PubChem CID: 12167356

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: 18.364141 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%