1,2,4,5-Tetraisopropyl-benzol | 29040-93-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1,2,4,5-Tetraisopropyl-benzol
• 英文别名: 1,2,3,5-Tetraisopropyl-benzol；1,2,3,5-Tetraisopropylbenzene；1,2,3,5-tetra(propan-2-yl)benzene
• CAS: 29040-93-5
• 化学式: C₁₈H₃₀
• 分子量: 246.436
• InChiKey: QFVQBSPZFKZLCN-UHFFFAOYSA-N

物化性质

• 沸点：
  281.5±35.0 °C(Predicted)
• 密度：
  0.850±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  18
• 可旋转键数：
  4
• 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

• 作为产物：
  描述：

  三聚丙烯 、 三異丙苯 在 aluminum (III) chloride 、 氯化 1-乙基-3-甲基咪唑 作用下， 50.0 ℃ 、360.01 kPa 条件下， 生成 1,2,4,5-Tetraisopropyl-benzol
  参考文献：
  名称：

  Detailed kinetic study of cumene isopropylation in a liquid–liquid biphasic system using acidic chloroaluminate ionic liquids

  摘要：

  A kinetic study of cumene isopropylation has been carried out using the acidic ionic liquid 1-ethyl-3-methylimidazolium chloride ([EMIM]Cl)/AlCl3 (molar ratio 1:2) as the catalyst phase in a semi-batch liquid-liquid biphasic reaction system. Kinetic models representing the alkylation reaction network have been established based on reaction temperature and propylene partial pressure variations. By comparing the results of the kinetic models with the measured concentrations in the liquid organic phase, the importance of the different product solubilities in the acidic ionic liquid became evident. Correction of the product concentrations in the organic phase based on a COSMO-RS calculation of the relative product solubilities in the acidic ionic liquid [EMIM][Al2Cl7] gave a remarkably good prediction of the reaction kinetics by the kinetic model. These findings demonstrate the suitability of COSMO-RS to predict the relative solubilities of different aromatic compounds in highly reactive catalytic systems. (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jcat.2008.06.018

文献信息

• Cobalt-Catalyzed Kumada Coupling Forming Sterically Encumbered C–C Bonds
  作者：Jack A. Killion、William T. Darrow、Marshall R. Brennan、Clare A. Leahy、Alison R. Fout

  DOI：10.1021/acs.organomet.1c00513

  日期：2022.7.25

  A Co(acac)3/PN precatalyst was developed and optimized for catalytic Kumada coupling of aryl Grignard reagents to sterically encumbered alkyl halides. The substrate scope demonstrates excellent yields for primary alkyl chlorides and bromides, including good performance using neopentyl chloride and neophyl chloride. Secondary alkyl halides were also successfully arylated in good yields, and the presence

  A Co(acac) 3/PN 预催化剂是为芳基格氏试剂与空间位阻烷基卤化物的催化 Kumada 偶联而开发和优化的。底物范围展示了伯烷基氯和溴的出色收率，包括使用新戊基氯和新氯基的良好性能。仲卤代烷也以良好的收率成功芳基化，并且底物中 β-氢原子的存在不会抑制产物的形成。进行了分子间官能团耐受性筛选，表明酯和酰胺官能团在反应条件下具有良好的耐受性。含有酯、吡啶和腈官能团的亲电试剂均以良好的收率与 2-甲基溴化镁偶联，支持了耐受性筛选结果。
• Detailed kinetic study of cumene isopropylation in a liquid–liquid biphasic system using acidic chloroaluminate ionic liquids
  作者：J JONI、D SCHMITT、P SCHULZ、T LOTZ、P WASSERSCHEID

  DOI：10.1016/j.jcat.2008.06.018

  日期：2008.9.10

  A kinetic study of cumene isopropylation has been carried out using the acidic ionic liquid 1-ethyl-3-methylimidazolium chloride ([EMIM]Cl)/AlCl3 (molar ratio 1:2) as the catalyst phase in a semi-batch liquid-liquid biphasic reaction system. Kinetic models representing the alkylation reaction network have been established based on reaction temperature and propylene partial pressure variations. By comparing the results of the kinetic models with the measured concentrations in the liquid organic phase, the importance of the different product solubilities in the acidic ionic liquid became evident. Correction of the product concentrations in the organic phase based on a COSMO-RS calculation of the relative product solubilities in the acidic ionic liquid [EMIM][Al2Cl7] gave a remarkably good prediction of the reaction kinetics by the kinetic model. These findings demonstrate the suitability of COSMO-RS to predict the relative solubilities of different aromatic compounds in highly reactive catalytic systems. (C) 2008 Elsevier Inc. All rights reserved.