2-bromo-6-(hydroxymethyl)pyridin-3-ol

• ChemBase编号: 43804
• 分子式: C6H6BrNO2
• 平均质量: 204.02134
• 单一同位素质量: 202.95819044
• SMILES: n1c(c(ccc1CO)O)Br
• Canonical SMILES: OCc1ccc(c(n1)Br)O
• InChI: InChI=1S/C6H6BrNO2/c7-6-5(10)2-1-4(3-9)8-6/h1-2,9-10H,3H2
• InChIKey: IHHFLQMZNYDGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-6-(hydroxymethyl)pyridin-3-ol
• IUPAC传统名: 2-bromo-6-(hydroxymethyl)pyridin-3-ol
• 别名: 2-Bromo-6-(hydroxymethyl)pyridin-3-ol; 2-Bromo-6-(hydroxymethyl)-3-pyridinol; 2-Bromo-6-(hydroxymethyl)pyridin-3-ol; 2-Bromo-3-hydroxy-6-(hydroxymethyl)pyridine; 2-Bromo-6-(hydroxymethyl)pyridin-3-ol

登记号

• MDL号: MFCD09702158
• PubChem SID: 162048567
• PubChem CID: 16044666

理论计算性质

• Acid pKa: 7.2290545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73252547
• LogD (pH = 7.4): 0.35915938
• Log P: 0.74040484
• 摩尔折射率: 40.6407 cm^3
• 极化性: 15.5618105 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 127 - 128 °C; 127-128°C

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%
• Empirical Formula (Hill Notation): C6H6BrNO2

详细说明

Sigma Aldrich - ADE000154

Other Notes
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