trihexyl isocyanurate | 1248-39-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: trihexyl isocyanurate
• 英文别名: n-hexyl isocyanurate；1,3,5-trihexanoyl-1,3,5-triazinane-2,4,6-trione；1,3,5-Trihexyl-1,3,5-triazin-2,4,6-trion; 1,2,3-Trihexyl-isocyanursaeure；Tri-n-hexyl-isocyanursaeure；1,3,5-trihexyl-[1,3,5]triazinane-2,4,6-trione；1,3,5-Trihexyl-1,3,5-triazinane-2,4,6-trione
• CAS: 1248-39-1
• 化学式: C₂₁H₃₉N₃O₃
• 分子量: 381.559
• InChiKey: XNPPAAQDZUVJLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  27
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  60.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933699090

反应信息

• 作为产物：
  描述：

  异氰酸己酯 在 1,1,3,3-Tetraphenyl-1,3-di-λ⁵-phosphacyclohexa-1,2-dien 作用下， 以 苯 为溶剂， 以>95%的产率得到trihexyl isocyanurate
  参考文献：
  名称：

  通过环状碳二磷烷催化剂进行碳二亚胺和异氰酸酯硼氢化反应**

  摘要：

  环状碳二膦催化碳二亚胺和异氰酸酯底物的硼氢化反应。 DFT 计算支持了一种机制，涉及通过碳二膦催化剂活化频哪醇硼烷，然后进行氢化物转移和 BN 键形成。

  DOI：

  10.1002/chem.202303095

文献信息

• Generation of low-valent alkoxy niobium from Nb(OEt)5 and Grignard reagents and their use as catalysts in the cyclotrimerization of isocyanates
  作者：Makoto Ozaki、Yasushi Obora、Yusuke Tada、Yasutaka Ishii

  DOI：10.1016/j.jorganchem.2013.05.035

  日期：2013.10

  low-valent alkoxyniobium species has been developed following the reaction of Nb(OEt)5 with Grignard reagent such as i-PrMgCl or EtMgCl, with the material behaving as an efficient catalyst for cyclotrimerization reaction of isocyanates. In this reagent system, the existence of a low-valent niobium species was confirmed by the formation of the niobium–alkyne complex prepared from the Nb(OEt)5/Grignard

  在Nb（OEt）5与Grignard试剂（例如i- PrMgCl或EtMgCl ）反应后，已开发出一种新的高活性低价烷氧基铌物质，该物质具有作为异氰酸酯环三聚反应的有效催化剂的作用。在该试剂系统中，通过形成由Nb（OEt）5 / Grignard试剂系统和炔烃制得的铌-炔配合物，证实了低价铌物种的存在。此外，铌-炔配合物的水解和二烯丙基化反应进一步证实了其存在，并以高收率分离出相应的（Z）-烯和二烯丙基化产物。
• Cyclotrimerisation of isocyanates catalysed by low-coordinate Mn(<scp>ii</scp>) and Fe(<scp>ii</scp>) m-terphenyl complexes
  作者：Helen R. Sharpe、Ana M. Geer、Huw E. L. Williams、Toby J. Blundell、William Lewis、Alexander J. Blake、Deborah L. Kays

  DOI：10.1039/c6cc07243g

  日期：——

  Two- and three-coordinate m-terphenyl complexes (2,6-Ar2C6H3)M [M = Mn, Fe; Ar = 2,4,6-Me3C6H2, 2,4,5-Me3C6H2] are effective catalysts for the cyclotrimerisation of primary aliphatic isocyanates affording isocyanurates, which have considerable commercial...

  两配位和三配位的间三联苯配合物（2,6-Ar2C6H3）M [M = Mn，Fe; Ar = 2,4,6-Me3C6H2，2,4,5-Me3C6H2]是有效的伯脂族异氰酸酯环三聚反应的催化剂，可提供异氰脲酸酯，在工业上有相当大的...
• Mechanistic Analysis and Characterization of Intermediates in the Phosphane-Catalyzed Oligomerization of Isocyanates
  作者：Julian Helberg、Yohei Oe、Hendrik Zipse

  DOI：10.1002/chem.201804016

  日期：2018.9.25

  31P and 15N NMR spectroscopy combined with computational chemistry. A revised mechanism is proposed that contains several (spiro)cyclic pentacoordinate phosphorous intermediates. Previously reported spectroscopic data of a transient intermediate has been reevaluated and assigned to a cyclic intermediate containing a P−N bond by experiments with 15N‐labeled isocyanate. 13C, 15N, and 31P NMR shifts that

  通过低温31 P和15 N NMR光谱结合计算化学研究了三烷基膦催化的脂肪族异氰酸酯低聚机理。提出了一种修订的机制，其中包含几种（螺）环五配位磷中间体。通过使用15种N标记的异氰酸酯进行实验，已经重新评估了先前报道的瞬态中间体的光谱数据，并将其分配给包含PN键的环状中间体。已经使用量子化学方法计算了支持该分配的13 C，15 N和31 P NMR位移。
• BIS(N-SILYLALKYL)ASPARTIMIDES AND PROCESSES THEREFOR
  申请人：ITTEL STEVEN DALE

  公开号：US20090165676A1

  公开（公告）日：2009-07-02

  Compositions of bis(N-silylalkyl)aspartimides and processes for their synthesis are provided. The compounds are useful, for example, for making primers, adhesives, surfactants, viscosity modifiers, processing aids, and other products. Compositions of bis(N-silylalkyl)aspartamide urethane isocyanates and processes for their synthesis are provided. The compositions are useful, for example, for making primers, adhesives, surfactants, viscosity modifiers, processing aids, and other products.

  提供了双(N-硅烷基)琥酰亚胺的组合物及其合成方法。这些化合物可用于制备底漆、粘合剂、表面活性剂、粘度调节剂、加工助剂和其他产品。提供了双(N-硅烷基)琥酰亚胺尿素异氰酸酯的组合物及其合成方法。这些组合物可用于制备底漆、粘合剂、表面活性剂、粘度调节剂、加工助剂和其他产品。
• Process for producing a film-like and fibrous article of a wholly aromatic polyester
  申请人：TEIJIN LIMITED

  公开号：EP0070539A1

  公开（公告）日：1983-01-26

  A wholly aromatic polyester composition comprising (a) 100 parts by weight of a wholly aromatic polyester containing as a main component at least one compound selected from the group consisting of aromatic dicarboxylic acids, aromatic dihydroxy compounds and aromatic hydroxycarboxylic acids, and (b) from 5 to 300 parts by weight of a low-molecular-weight compound being substantially non-reactive with the wholly aromatic polyester and having a boiling point of at least about 200°C under atmospheric pressure and a molecular weight of not more than 1.000. The wholly aromatic polyester composition is produced advantageously by polycondensing in the molten state the polyester-forming starting mixture in the presence of the low-molecular-weight compound. A film-like or fibrous article of a wholly aromatic polyester may be produced by extracting the low-molecular-weight compound from a film-like or fibrous article of the wholly aromatic polyester composition.

  全芳香族聚酯组合物，包括 (a) 100 份（按重量计）全芳香族聚酯，其主要成分含有至少一种选自芳香族二 羧酸、芳香族二羟基化合物和芳香族羟基羧酸的化合物，以及 (b) 5 至 300 重量份的低分子量化合物，该化合物与全芳香族聚酯基本不发生 反应，在常压下沸点至少约为 200℃，分子量不超过 1.000。 全芳香族聚酯组合物的有利生产方法是在低分子量化合物存在下，在熔融状态下对聚酯形成起始混合物进行缩聚。 全芳香族聚酯的薄膜状或纤维状制品可通过从全芳香族聚酯组合物的薄膜状或纤维状制品中提取低分子量化合物而制成。