1,4-bis(3,3-dimethylbutyl)benzene | 137039-64-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,4-bis(3,3-dimethylbutyl)benzene
• CAS: 137039-64-6
• 化学式: C₁₈H₃₀
• 分子量: 246.436
• InChiKey: CJZVKEBBFKXTQN-UHFFFAOYSA-N

物化性质

• 沸点：
  315.2±12.0 °C(Predicted)
• 密度：
  0.857±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1,4-bis(3,3-dimethylbutyl)benzene 在 potassium iodate 、 硫酸 、 碘 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 20.0h， 以47%的产率得到1,4-bis(3,3-dimethylbutyl)-2,5-diiodobenzene
  参考文献：
  名称：

  Ferrocene metallopolymers of intrinsic microporosity (MPIMs)

  摘要：

  含有二茂铁的聚合物可以同时具有多孔性、溶解性和分子内电子传导。

  DOI：

  10.1039/d1cc05022b
• 作为产物：
  描述：

  3,3-二甲基丁酰氯 在 sodium hydroxide 、 三氯化铝 、 一水合肼 作用下， 以 二硫化碳 为溶剂， 反应 38.0h， 生成 1,4-bis(3,3-dimethylbutyl)benzene
  参考文献：
  名称：

  Effect of transition-metal complexation on the stereodynamics of persubstituted arenes. Evidence for steric complementarity between arene and metal tripod

  摘要：

  The stereodynamics in 1,4-dimethoxy-2,3,5,6-tetraethylbenzene (5), 1,4-bis(methoxymethyl)-2,3,5,6-tetraethylbenzene (6), and 1,4-dineohexyl-2,3,5,6-tetraethylbenzene (7) and their respective tricarbonylchromium complexes, 5(Cr), 6(Cr), and 7(Cr), have been studied by variable-temperature NMR techniques. Barriers to rotation about the sp2-sp3 bonds for 5-7 and 5(Cr)-7(Cr) have been determined using the Gutowsky-Holm approximation to be 7.7, 9.4, 11.2, 6.6, 8.9, and 11.8 kcal/mol, respectively. Unlike previous studies in this area, the stereodynamics of the arene do not change demonstrably upon metal complexation. This observation is attributed to a lock-and-key complementarity between the metal tripod and the arene. The possibility of correlated dynamics between the metal tripod rotation and the ethyl group rotation is discussed.

  DOI：

  10.1021/ja00027a033

文献信息

• Modular Approaches to Diversified Soft Lewis Basic Complexants through Suzuki–Miyaura Cross-Coupling of Bromoheteroarenes with Organotrifluoroborates
  作者：Ai Lin Chin、Jesse D. Carrick

  DOI：10.1021/acs.joc.5b02662

  日期：2016.2.5

  Remediation or transmutation of spent nuclear fuel obtained as a function of energy production and legacy waste remains a significant environmental concern. Substantive efforts over the last three decades have focused on the potential of soft-Lewis basic complexants for the chemoselective separation of trivalent actinides from lanthanides in biphasic solvent systems. Recent efforts in this laboratory have focused on the concept of modularity to rapidly prepare complexants and complexant scaffolds not easily accessible via traditional linear methods in a convergent manner to better understand solubility and complexation structure/activity function in process-relevant solvents. The current work describes an efficient method for the construction of diversified complexants through multi-Suzuki-Miyaura cross-coupling of bromoheteroarenes with organotrifluoroborates affording efficient access to 22 novel materials in 43-99% yield over two, three, or four cross-couplings on the same scaffold. Optimization of the catalyst/ligand system, application, and limitations are reported herein.