1,3-dibromo-2-nitrobenzene

• ChemBase ID: 79645
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: [N+](=O)(c1c(cccc1Br)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Br)cccc1Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• InChIKey: HATHNBZPXBWLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2-nitrobenzene
• IUPAC Traditional name: 1,3-dibromo-2-nitrobenzene
• Synonyms: 1,3-Dibromo-2-nitrobenzene; 2,6-Dibromonitrobenzene

Database IDs

• CAS Number: 13402-32-9
• MDL Number: MFCD09998726
• PubChem SID: 162044408
• PubChem CID: 12623237

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: 48.6283 cm^3
• Polarizability: 18.365112 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive