2,6-dibromo-4-phenylphenol

• ChemBase ID: 5730
• Molecular Formular: C12H8Br2O
• Molecular Mass: 327.99932
• Monoisotopic Mass: 325.89418888
• SMILES: c1c(Br)c(O)c(Br)cc1c1ccccc1
• Canonical SMILES: Brc1cc(cc(c1O)Br)c1ccccc1
• InChI: InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H
• InChIKey: SKQRVOXIIAXXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-phenylphenol
• IUPAC Traditional name: 2,6-dibromo-4-phenylphenol
• Synonyms: 3,5-dibromobiphenyl-4-ol

Database IDs

• PubChem SID: 160969157; 99444573
• PubChem CID: 243556

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7047186
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.828327
• LogD (pH = 7.4): 4.0957
• Log P: 4.854411
• Molar Refractivity: 68.4207 cm^3
• Polarizability: 27.406118 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.08
• LOG S: -5.03
• Solubility (Water): 3.03e-03 g/l

DETAILS

DrugBank - DB08102

Drug information: experimental