2,5-dichloro-6-(hydroxymethyl)pyridin-3-ol

• ChemBase编号: 54537
• 分子式: C6H5Cl2NO2
• 平均质量: 194.0154
• 单一同位素质量: 192.96973377
• SMILES: c1(c(nc(c(c1)O)Cl)CO)Cl
• Canonical SMILES: OCc1nc(Cl)c(cc1Cl)O
• InChI: InChI=1S/C6H5Cl2NO2/c7-3-1-5(11)6(8)9-4(3)2-10/h1,10-11H,2H2
• InChIKey: YWXKGQHEXLFGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-6-(hydroxymethyl)pyridin-3-ol
• IUPAC传统名: 2,5-dichloro-6-(hydroxymethyl)pyridin-3-ol
• 别名: 2,5-Dichloro-6-(hydroxymethyl)pyridin-3-ol; 2,5-Dichloro-6-(hydroxymethyl)pyridin-3-ol

登记号

• CAS号: 1261365-99-4
• MDL号: MFCD18374106
• PubChem SID: 162059300
• PubChem CID: 50990663

理论计算性质

• Acid pKa: 6.517904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1555569
• LogD (pH = 7.4): 0.32879433
• Log P: 1.1943967
• 摩尔折射率: 42.8466 cm^3
• 极化性: 16.51323 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C6H5Cl2NO2

详细说明

Sigma Aldrich - ADE000182

Other Notes
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