1,3-dibromo-5-nitrobenzene

• ChemBase ID: 75468
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: Brc1cc(cc(c1)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cc(cc(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H3Br2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• InChIKey: ZWBHGBWABMAWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-nitrobenzene
• IUPAC Traditional name: 1,3-dibromo-5-nitrobenzene
• Synonyms: 3,5-Dibromonitrobenzene; 1,3-Dibromo-5-nitrobenzene 97%; 1,3-DibroMo-5-nitrobenzene

Database IDs

• CAS Number: 6311-60-0
• MDL Number: MFCD00092529
• PubChem SID: 162040386
• PubChem CID: 238711

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: 18.353292 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%