4-甲基苯甲酸镉(+2) | 2420-97-5

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲基苯甲酸镉(+2)
• 中文别名: 1-[4-(叔-丁基)-1-环己烯-1-基]吡咯烷
• 英文名称: Cd[O₂C(C₆H₄-4-Me)]₂
• 英文别名: Benzoic acid, 4-methyl-, cadmium salt；cadmium(2+);4-methylbenzoate
• CAS: 2420-97-5
• 化学式: C₁₆H₁₄CdO₄
• 分子量: 382.695
• InChiKey: DZGHNHGQBNTDOP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.71
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  80.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-甲基苯甲酸镉(+2) 、 [Tm^But]Na 以 苯 为溶剂， 反应 0.5h， 以56%的产率得到[tris(2-tert-butylmercaptoimidazolyl)hydroborato]CdO₂C(C₆H₄-4-Me)
  参考文献：
  名称：

  Synthesis and Structures of Cadmium Carboxylate and Thiocarboxylate Compounds with a Sulfur-Rich Coordination Environment: Carboxylate Exchange Kinetics Involving Tris(2-mercapto-1-t-butylimidazolyl)hydroborato Cadmium Complexes, [Tm^But]Cd(O₂CR)

  摘要：

  A series of cadmium carboxylate compounds in a sulfur-rich environment provided by the tris(2-tert-butylmercaptoimidazolyl)hydroborato ligand, namely, [Tm-But]CdO2CR, has been synthesized via the reactions of the cadmium methyl derivative [Tm-But]CdMe with RCO2H. Such compounds mimic aspects of cadmium-substituted zinc enzymes and also the surface atoms of cadmium chalcogenide crystals, and have therefore been employed to model relevant ligand exchange processes. Significantly, both 1H and 19F NMR spectroscopy demonstrate that the exchange of carboxylate groups between [Tm-But]Cd(kappa(2)-O2CR) and the carboxylic acid RCO2H is facile on the NMR time scale, even at low temperature. Analysis of the rate of exchange as a function of concentration of RCO2H indicates that reaction occurs via an associative rather than dissociative pathway. In addition to carboxylate compounds, the thiocarboxylate derivative [Tm-But]Cd[kappa(1)-SC(O)Ph] has also been synthesized via the reaction of [Tm-But]CdMe with thiobenzoic acid. The molecular structure of [Tm-But]Cd[kappa(1)-SC(O)Ph] has been determined by X-ray diffraction, and an interesting feature is that, in contrast to the carboxylate derivatives [Tm-But]Cd(kappa(2)-O2CR), the thiocarboxylate ligand binds in a kappa(1) manner via only the sulfur atom.

  DOI：

  10.1021/acs.inorgchem.5b00017
• 作为产物：
  描述：

  高纯二甲基镉 、 对甲基苯甲酸 以 甲苯 为溶剂， 反应 0.5h， 以96%的产率得到4-甲基苯甲酸镉(+2)
  参考文献：
  名称：

  Synthesis and Structures of Cadmium Carboxylate and Thiocarboxylate Compounds with a Sulfur-Rich Coordination Environment: Carboxylate Exchange Kinetics Involving Tris(2-mercapto-1-t-butylimidazolyl)hydroborato Cadmium Complexes, [Tm^But]Cd(O₂CR)

  摘要：

  A series of cadmium carboxylate compounds in a sulfur-rich environment provided by the tris(2-tert-butylmercaptoimidazolyl)hydroborato ligand, namely, [Tm-But]CdO2CR, has been synthesized via the reactions of the cadmium methyl derivative [Tm-But]CdMe with RCO2H. Such compounds mimic aspects of cadmium-substituted zinc enzymes and also the surface atoms of cadmium chalcogenide crystals, and have therefore been employed to model relevant ligand exchange processes. Significantly, both 1H and 19F NMR spectroscopy demonstrate that the exchange of carboxylate groups between [Tm-But]Cd(kappa(2)-O2CR) and the carboxylic acid RCO2H is facile on the NMR time scale, even at low temperature. Analysis of the rate of exchange as a function of concentration of RCO2H indicates that reaction occurs via an associative rather than dissociative pathway. In addition to carboxylate compounds, the thiocarboxylate derivative [Tm-But]Cd[kappa(1)-SC(O)Ph] has also been synthesized via the reaction of [Tm-But]CdMe with thiobenzoic acid. The molecular structure of [Tm-But]Cd[kappa(1)-SC(O)Ph] has been determined by X-ray diffraction, and an interesting feature is that, in contrast to the carboxylate derivatives [Tm-But]Cd(kappa(2)-O2CR), the thiocarboxylate ligand binds in a kappa(1) manner via only the sulfur atom.

  DOI：

  10.1021/acs.inorgchem.5b00017