2-(benzyloxy)-4-bromophenol

• ChemBase ID: 161753
• Molecular Formular: C13H11BrO2
• Molecular Mass: 279.12924
• Monoisotopic Mass: 277.99424159
• SMILES: c1cc(c(cc1Br)OCc1ccccc1)O
• Canonical SMILES: Brc1ccc(c(c1)OCc1ccccc1)O
• InChI: InChI=1S/C13H11BrO2/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8,15H,9H2
• InChIKey: FCRCHBBRZJZSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-bromophenol
• IUPAC Traditional name: 2-(benzyloxy)-4-bromophenol
• Synonyms: 4-Bromo-2-(phenylmethoxy)phenol; 2-Benzyloxy-4-bromophenol

Database IDs

• CAS Number: 153240-85-8
• PubChem SID: 162255888
• PubChem CID: 21877514

CALCULATED PROPERTIES

• Acid pKa: 9.494182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0051913
• LogD (pH = 7.4): 4.001776
• Log P: 4.005235
• Molar Refractivity: 66.7375 cm^3
• Polarizability: 25.775671 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B286120

2-Benzyloxy-4-bromophenol is an intermediate in the preparation of dual enzyme inhibitors of both cyclooxygenase-1/2 and 5-lipoxygenase.

REFERENCES

• Li, Y. et al.: Bioorg. Med. Chem., 19, 2074 (2011)