2,6-dibromo-4-phenoxyphenol

• ChemBase ID: 5731
• Molecular Formular: C12H8Br2O2
• Molecular Mass: 343.99872
• Monoisotopic Mass: 341.8891035
• SMILES: c1c(Br)c(O)c(Br)cc1Oc1ccccc1
• Canonical SMILES: Brc1cc(Oc2ccccc2)cc(c1O)Br
• InChI: InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
• InChIKey: CRSZEDOZGJPOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969158; 99444574
• PubChem CID: 10831270

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9581075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6927185
• LogD (pH = 7.4): 4.140407
• Log P: 4.707473
• Molar Refractivity: 69.5253 cm^3
• Polarizability: 26.99991 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.76
• LOG S: -4.62
• Solubility (Water): 8.17e-03 g/l

DETAILS

DrugBank - DB08103

Drug information: experimental