2-cyano-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-cyano-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
• 化学式: C₁₂H₁₃N₃O₂
• 分子量: 231.254
• InChiKey: RBZHVCLKHWSIFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  74.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-cyano-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide 在 肼 作用下， 以 乙醇 为溶剂， 反应 12.0h， 生成 (E)-5-amino-3-(4-methoxyphenyl)-N′-(1-(4-methoxyphenyl)ethylidene)-1H-pyrazole-4-carbohydrazide
  参考文献：
  名称：

  Investigation on corrosion protection behavior and adsorption of carbohydrazide-pyrazole compounds on mild steel in 15% HCl solution: Electrochemical and computational approach

  摘要：

  The behavior of synthesized (E)-5-amino-3-(4-methoxyphenyl)-N'-(1-(4-methoxyphenyl)ethylidene)-1H-pyrazole-4-carbohydrazide [AMPC] and (E)-5-amino-N'-(4-chlorobenzylidene)-3-(4-chlorophenyl)-1H-pyrazole-4-carbohydrazide [ACPC] towards the corrosion protection of mild steel (MS) in 15% HCl solution was studied by gravimetric and electrochemical methods. The inhibitor AMPC and ACPC at an optimum concentration of 300 ppm showed 98.26% and 96.21% inhibition efficiency, respectively at 303 K temperature. Thermodynamic results conquer that both inhibitors followed mixed adsorption and results from polarization suggests the retardation of the cathodic as well as anodic reactions in presence of inhibitors. The Langmuir adsorption isotherm suggests the monolayer adsorption of inhibitors on the MS facet. The formation of protective layers of inhibitors on MS surface was confirmed by the outcomes of FESEM and AFM topographical details. The composition of adsorbed layers on the MS surface was studied by XPS analysis. The energy related to molecular orbital of inhibitors, and adsorption behavior was computationally examined by Density Functional Theory (DFT), calculation of Fukui functions and Monte-Carlo simulation (MCS) studies. (C) 2020 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molliq.2020.113513
• 作为产物：
  描述：

  氰乙酰肼 、 对甲氧基苯乙酮 以 乙醇 为溶剂， 反应 2.0h， 生成 2-cyano-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
  参考文献：
  名称：

  Investigation on corrosion protection behavior and adsorption of carbohydrazide-pyrazole compounds on mild steel in 15% HCl solution: Electrochemical and computational approach

  摘要：

  The behavior of synthesized (E)-5-amino-3-(4-methoxyphenyl)-N'-(1-(4-methoxyphenyl)ethylidene)-1H-pyrazole-4-carbohydrazide [AMPC] and (E)-5-amino-N'-(4-chlorobenzylidene)-3-(4-chlorophenyl)-1H-pyrazole-4-carbohydrazide [ACPC] towards the corrosion protection of mild steel (MS) in 15% HCl solution was studied by gravimetric and electrochemical methods. The inhibitor AMPC and ACPC at an optimum concentration of 300 ppm showed 98.26% and 96.21% inhibition efficiency, respectively at 303 K temperature. Thermodynamic results conquer that both inhibitors followed mixed adsorption and results from polarization suggests the retardation of the cathodic as well as anodic reactions in presence of inhibitors. The Langmuir adsorption isotherm suggests the monolayer adsorption of inhibitors on the MS facet. The formation of protective layers of inhibitors on MS surface was confirmed by the outcomes of FESEM and AFM topographical details. The composition of adsorbed layers on the MS surface was studied by XPS analysis. The energy related to molecular orbital of inhibitors, and adsorption behavior was computationally examined by Density Functional Theory (DFT), calculation of Fukui functions and Monte-Carlo simulation (MCS) studies. (C) 2020 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molliq.2020.113513