2,4-dibromo-6-nitrophenol

• ChemBase ID: 83646
• Molecular Formular: C6H3Br2NO3
• Molecular Mass: 296.90092
• Monoisotopic Mass: 294.84796696
• SMILES: [N+](=O)(c1c(c(cc(c1)Br)Br)O)[O-]
• Canonical SMILES: Brc1cc(Br)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3Br2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
• InChIKey: INIXUZNHFXUIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-6-nitrophenol
• IUPAC Traditional name: 2,4-dibromo-6-nitrophenol
• Synonyms: 2,4-Dibromo-6-nitrophenol

Database IDs

• CAS Number: 15969-09-2
• MDL Number: MFCD00024232
• PubChem SID: 162070763
• PubChem CID: 101469

CALCULATED PROPERTIES

• Acid pKa: 4.6853476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3002183
• LogD (pH = 7.4): 1.2516185
• Log P: 3.1471698
• Molar Refractivity: 50.6092 cm^3
• Polarizability: 19.1032 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful