2-bromo-4-(hydroxymethyl)-6-methoxyphenol

• ChemBase编号: 84836
• 分子式: C8H9BrO3
• 平均质量: 233.05926
• 单一同位素质量: 231.97350615
• SMILES: Brc1cc(cc(c1O)OC)CO
• Canonical SMILES: COc1cc(CO)cc(c1O)Br
• InChI: InChI=1S/C8H9BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,10-11H,4H2,1H3
• InChIKey: WDVJCYJWJHPFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-4-(hydroxymethyl)-6-methoxyphenol
• IUPAC传统名: 2-bromo-4-(hydroxymethyl)-6-methoxyphenol
• 别名: 3-Bromo-4-hydroxy-5-methoxybenzyl alcohol; 3-Bromo-2-hydroxy-5-(hydroxymethyl)anisole; 2-Bromo-4-(hydroxymethyl)-6-methoxyphenol

登记号

• MDL号: MFCD00094703
• PubChem SID: 162071952
• PubChem CID: 2794947

理论计算性质

• Acid pKa: 8.597494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5130678
• LogD (pH = 7.4): 1.4868976
• Log P: 1.5134121
• 摩尔折射率: 48.9408 cm^3
• 极化性: 18.862719 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true