4-chloropyridin-3-ol

• ChemBase编号: 44866
• 分子式: C5H4ClNO
• 平均质量: 129.54436
• 单一同位素质量: 128.99814143
• SMILES: c1cncc(c1Cl)O
• Canonical SMILES: Oc1cnccc1Cl
• InChI: InChI=1S/C5H4ClNO/c6-4-1-2-7-3-5(4)8/h1-3,8H
• InChIKey: GQORRJKLCCMNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloropyridin-3-ol
• IUPAC传统名: 4-chloropyridin-3-ol
• 别名: 4-Chloropyridin-3-ol; 4-Chloropyridin-3-ol; 4-Chloro-3-hydroxypyridine

登记号

• CAS号: 96630-88-5
• MDL号: MFCD02682915
• PubChem SID: 162049629
• PubChem CID: 2762428

理论计算性质

• Acid pKa: 7.182939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0171942
• LogD (pH = 7.4): 0.6476132
• Log P: 1.0560527
• 摩尔折射率: 30.6868 cm^3
• 极化性: 11.973476 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 0
• 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4ClNO

详细说明

Sigma Aldrich - ADE000654

Other Notes
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