6-chloro-5-hydroxypyridine-2-carbaldehyde

• ChemBase编号: 90762
• 分子式: C6H4ClNO2
• 平均质量: 157.55446
• 单一同位素质量: 156.99305605
• SMILES: n1c(ccc(c1Cl)O)C=O
• Canonical SMILES: O=Cc1ccc(c(n1)Cl)O
• InChI: InChI=1S/C6H4ClNO2/c7-6-5(10)2-1-4(3-9)8-6/h1-3,10H
• InChIKey: KNVHDPIGEREOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-5-hydroxypyridine-2-carbaldehyde
• IUPAC传统名: 6-chloro-5-hydroxypyridine-2-carbaldehyde
• 别名: 6-Chloro-5-hydroxypicolinaldehyde; 2-Chloro-6-formyl-3-hydroxypyridine; 6-Chloro-5-hydroxypyridine-2-carboxaldehyde; 6-chloro-5-hydroxypyridine-2-carbaldehyde

登记号

• MDL号: MFCD18257194
• PubChem SID: 162077493
• PubChem CID: 66545164

理论计算性质

• Acid pKa: 5.3002205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2667713
• LogD (pH = 7.4): 0.15597045
• Log P: 1.6632754
• 摩尔折射率: 37.9469 cm^3
• 极化性: 13.987601 Å^3
• 极化表面积: 50.19 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: 170 - 172 °C; 170-172°C

安全信息

• 保存注意事项: Harmful/Store under Argon

产品相关信息

• 纯度: >95%