2-(benzyloxy)-4-bromophenol

• ChemBase编号: 161753
• 分子式: C13H11BrO2
• 平均质量: 279.12924
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-4-bromophenol
• IUPAC传统名: 2-(benzyloxy)-4-bromophenol
• 别名: 4-Bromo-2-(phenylmethoxy)phenol; 2-Benzyloxy-4-bromophenol

登记号

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

理论计算性质

• Acid pKa: 9.494182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0051913
• LogD (pH = 7.4): 4.001776
• Log P: 4.005235
• 摩尔折射率: 66.7375 cm^3
• 极化性: 25.775671 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

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.

参考文献

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