3-chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide

• ChemBase编号: 42957
• 分子式: C7H4ClF3N2O2
• 平均质量: 240.5670696
• 单一同位素质量: 239.99133972
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)C(=O)NO
• Canonical SMILES: ONC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-12-5(4)6(14)13-15/h1-2,15H,(H,13,14)
• InChIKey: IOYMFPOBWHMORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide
• IUPAC传统名: 3-chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide
• 别名: 3-Chloro-N-hydroxy-5-(trifluoromethyl)-2-pyridinecarboxamide; 3-Chloro-2-(hydroxycarbamoyl)-5-(trifluoromethyl)pyridine; 3-Chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide

登记号

• MDL号: MFCD00205877
• PubChem SID: 162047720
• PubChem CID: 607176

理论计算性质

• Acid pKa: 8.75386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4705364
• LogD (pH = 7.4): 1.4521937
• Log P: 1.4707755
• 摩尔折射率: 45.1506 cm^3
• 极化性: 16.50647 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 161 - 162 °C; 161-162°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%