2,3-dibromophenol

• ChemBase ID: 166988
• Molecular Formular: C6H4Br2O
• Molecular Mass: 251.90336
• Monoisotopic Mass: 249.86288875
• SMILES: c1(cccc(c1Br)O)Br
• Canonical SMILES: Brc1c(O)cccc1Br
• InChI: InChI=1S/C6H4Br2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
• InChIKey: FNAKEOXYWBWIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromophenol
• IUPAC Traditional name: 2,3-dibromophenol
• Synonyms: 2,3-Dibromophenol

Database IDs

• CAS Number: 57383-80-9
• PubChem SID: 162261121
• PubChem CID: 34264

CALCULATED PROPERTIES

• Acid pKa: 7.4924846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2028205
• LogD (pH = 7.4): 2.9524071
• Log P: 3.2071857
• Molar Refractivity: 43.2845 cm^3
• Polarizability: 16.915577 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D425740

Fundamental starting material for organic synthesis.Metabolite of dibromobenzene in urine of rabbit.

REFERENCES

• Ruzo, L., et al.: J. Agric. Food Chem., 24, 291 (1976)