1,3,5-三正庚基苯 | 29536-29-6

• 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: 1,3,5-三正庚基苯
• 英文名称: 1,3,5-Tri-n-heptylbenzene
• 英文别名: 1,3,5-Triheptylbenzene
• CAS: 29536-29-6
• 化学式: C₂₇H₄₈
• 分子量: 372.678
• InChiKey: WOTYXTUCGMCWKS-UHFFFAOYSA-N

物化性质

• 沸点：
  152-154 °C(Press: 0.02 Torr)
• 密度：
  0.855±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  12.4
• 重原子数：
  27
• 可旋转键数：
  18
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 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：

  1,3,5-三正庚基苯 在 碘 、 [双(三氟乙酰氧基)碘]苯 作用下， 以 四氯化碳 为溶剂， 以35%的产率得到1,3,5-tri-N-heptyl-2,4,6-triiodobenzene
  参考文献：
  名称：

  1,3,5-Trialkyl-2,4,6-triiodobenzenes:  Novel X-ray Contrast Agents for Gastrointestinal Imaging

  摘要：

  Examination of the gastrointestinal (GI) tract has been performed for decades using barium sulfate. Although this agent has many recognized limitations including extreme radiopacity, poor intrinsic affinity for the GI mucosa, and very high density, no alternative contrast agents have emerged which produce comparable or better contrast visualization. In fact, the various techniques of the GI radiologic examination (i.e., single contrast, double contrast, biphasic) were developed to compensate for its limitations. Each of these techniques requires complex patient manipulation to achieve adequate mucosal coating or compression to overcome the marked radiopacity of barium sulfate in order to obtain a diagnostically useful examination. A Series of novel radiopaque oils, the 1,3,5-trialkyl-2,4,6-triiodobenzenes, was designed to improve the efficacy, stability, and safety of barium formulations. These substances were prepared in two steps from 1,3,5-trichlorobenzene. Compound 17 (1,3,5-tri-n-hexyl-2,4,6-triiodobenzene) formulated as an oil-in-water emulsion, was found to be well-tolerated in rodents (mice, hamsters, rats) following acute oral and/or intraperitoneal administrations at 4 times the anticipated human clinical dose. No metabolism of 17 was detected in rat, hamster, dog, monkey, or human hepatic microsomes, suggesting the lack of oral toxicity was a consequence of poor absorption.

  DOI：

  10.1021/jm990407i
• 作为产物：
  描述：

  1,3,5-triheptanoylbenzene 在 硫酸 、 氢气 、 溶剂黄146 作用下， 反应 48.0h， 以42%的产率得到1,3,5-三正庚基苯
  参考文献：
  名称：

  Synthesis of 1,3,5-tri-n-alkylbenzene compounds

  摘要：

  DOI：

  10.1021/jo00258a037

文献信息

• Synthesis and Structures of Bis(indolyl)-Coordinated Titanium Dichlorido Complexes and Their Catalytic Application in the Cyclotrimerization of Alkynes
  作者：Shun Ohta、Narumi Miura、Keiichiro Saitoh、Keigo Itoh、Sora Satoh、Ryo Miyamoto、Masaaki Okazaki

  DOI：10.1021/acs.organomet.1c00292

  日期：2021.8.23

  The impact of the terminal ligands on the titanium center on the coordination features of deprotonated 2,2′-bis(indolyl)methanes (henceforth: bis(indolyl)s) was studied via a structural comparison between bis(indolyl)}Ti(NEt2)2 complexes and the corresponding dichlorido complexes. As a result, several flexible aspects of bis(indolyl) coordination were found. For example, it was revealed that an η1-coordinated

  通过 bis(indolyl)}Ti( NEt 2 ) 2配合物和相应的二氯配合物。结果，发现了双（吲哚基）配位的几个灵活方面。例如，发现 η 1当末端二乙基酰胺配体被氯配体取代时，-配位的吲哚基部分可以将其配位模式改变为通过吲哚基的五元环配位。此外，我们发现双（吲哚基）配体中心芳环中的甲氧基可以与钛中心配位。合成的二氯配合物用于催化炔环三聚反应，因为 Ti 基催化剂系统不如 Co-、Ni-、Ru-、Rh- 和 Ir 基系统开发。在本研究中，HCCSiMe 3的环三聚反应发现优先产生 1,3,5-形式（1,3,5-形式：1,2,4-形式 = 79:21），这与过渡金属介导的炔烃环三聚的典型趋势相反，并且分离的产率 (72%) 在已知的使用 Ti 基催化剂系统的 1,3,5 偏向反应中是最高的。此外，通过涉及单体物种的典型逐步机制，通过实验验证了反应机制。
• A Versatile, Functional Group‐Tolerant, and Bench‐Stable Iron Precatalyst for Building Arene and Triazine Rings by [2+2+2] Cycloadditions
  作者：William Parisot、Mansour Haddad、Phannarath Phansavath、Guillaume Lefèvre、Virginie Ratovelomanana‐Vidal

  DOI：10.1002/chem.202400096

  日期：2024.4.16

  A new [2+2+2] cycloaddition procedure relying on the use of an air-stable iron precatalyst is described, which allows the construction of aromatic and nitrogen-containing heteroaromatic rings in green solvents and mild conditions. Cycloadditions and cross-cycloadditions between 1,6- or 1,7-diynes and alkynes are reported, with a broad functional tolerance, leading to a variety of functionalizable scaffolds

  描述了一种依赖于使用空气稳定的铁预催化剂的新的[2+2+2]环加成过程，该过程允许在绿色溶剂和温和条件下构建芳香环和含氮杂芳环。据报道，1,6-或1,7-二炔与炔之间的环加成和交叉环加成具有广泛的功能耐受性，从而产生各种可功能化的支架。
• H-BPin/KO^<i>t</i>Bu Promoted Activation of Cobalt Salt to a Heterotopic Catalyst for Highly Selective Cyclotrimerization of Alkynes
  作者：Shuo Song、Chuhan Li、Tianfen Liu、Panke Zhang、Xiaoming Wang

  DOI：10.1021/acs.orglett.1c02493

  日期：2021.9.3
• Regiospecific synthesis of aromatic compounds via organometallic intermediates. 3. n-Alkyl-substituted benzene
  作者：Kalathil C. Eapen、Sujan S. Dua、Christ Tamborski

  DOI：10.1021/jo00177a018

  日期：1984.2
• EAPEN, K. C.;DUA, S. S.;TAMBORSKI, CH., J. ORG. CHEM., 1984, 49, N 3, 478-482
  作者：EAPEN, K. C.、DUA, S. S.、TAMBORSKI, CH.

  DOI：——

  日期：——