cyanoacetate lithium | 38172-32-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: cyanoacetate lithium
• 英文别名: lithium;2-cyanoacetate
• CAS: 38172-32-6
• 化学式: C₃H₂NO₂*Li
• 分子量: 90.9954
• InChiKey: PSZSONLVBWIEHL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.35
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  63.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  水 、 cyanoacetate lithium 以 水 为溶剂， 生成 二氧化碳
  参考文献：
  名称：

  Spectroscopy of Hydrothermal Reactions 22. The Effects of Cations on the Decarboxylation Kinetics of Trifluoroacetate, Cyanoacetate, Propiolate, and Malonate Ions

  摘要：

  The effect of Group 1 counterions on the decarboxylation rate of four carboxylate ions (trifluoroacetate, propiolate, cyanoacetate, and malonate) was determined in water at 140-280 degreesC and 275 bar. The decarboxylation kinetics were determined in real time by using IR spectroscopy and a titanium cell flow-reactor with sapphire windows. The complexity of the reaction of CF3CO2- necessitated additional postreaction studies by H-1 and F-19 NMR spectroscopy and F- ion electrochemistry. Batch mode reactions in a titanium tube reactor were employed for the latter studies. The CF3H product of CF3CO2- decomposed, liberating F- ions. The cation effect for CF3CO2- is caused primarily by the reaction of F- with the. Group I cations in the order Li+ > Na+ > K+..., which changed the ionic strength. The rate of decarboxylation of cyanoacetate was unaffected by the cation, whereas the Li+ ion slowed the rate of decarboxylation of propiolate, perhaps because of complexation with propiolate. These results were compared with the previously investigated malonate system. Where a cation effect was observed, the effect could be attributed to some form of ion pairing, but in each case the details of the interaction differ slightly.

  DOI：

  10.1021/jp020941t

文献信息

• Spectroscopy of Hydrothermal Reactions 22. The Effects of Cations on the Decarboxylation Kinetics of Trifluoroacetate, Cyanoacetate, Propiolate, and Malonate Ions
  作者：Davide Miksa、Jun Li、Thomas B. Brill

  DOI：10.1021/jp020941t

  日期：2002.11.21

  The effect of Group 1 counterions on the decarboxylation rate of four carboxylate ions (trifluoroacetate, propiolate, cyanoacetate, and malonate) was determined in water at 140-280 degreesC and 275 bar. The decarboxylation kinetics were determined in real time by using IR spectroscopy and a titanium cell flow-reactor with sapphire windows. The complexity of the reaction of CF3CO2- necessitated additional postreaction studies by H-1 and F-19 NMR spectroscopy and F- ion electrochemistry. Batch mode reactions in a titanium tube reactor were employed for the latter studies. The CF3H product of CF3CO2- decomposed, liberating F- ions. The cation effect for CF3CO2- is caused primarily by the reaction of F- with the. Group I cations in the order Li+ > Na+ > K+..., which changed the ionic strength. The rate of decarboxylation of cyanoacetate was unaffected by the cation, whereas the Li+ ion slowed the rate of decarboxylation of propiolate, perhaps because of complexation with propiolate. These results were compared with the previously investigated malonate system. Where a cation effect was observed, the effect could be attributed to some form of ion pairing, but in each case the details of the interaction differ slightly.