1,3-Di(benzotriazol-1-yl)propane | 93735-36-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: 1,3-Di(benzotriazol-1-yl)propane
• 英文别名: 1,3-bis(benzo-1,2,3-triazol-1-yl)propane；1,3-bis(1H-benzo[d][1,2,3]triazol-1-yl)propane；1,3-Bis--propan；1,1'-(1,3-propylene)bis-1H-benzotriazole；1H,1'H-1,1'-propane-1,3-diyl-bis-benzotriazole；1,3-bis(benzenetriazol-1-yl)propane；1,3-bis-benzotriazol-1-yl-propane；1,3-bis(benzotriazolyl)propane；pbbt；1,3-Bis-benzotriazol-1-yl-propan；1-[3-(Benzotriazol-1-yl)propyl]benzotriazole
• CAS: 93735-36-5
• 化学式: C₁₅H₁₄N₆
• 分子量: 278.316
• InChiKey: ISXHHOJTMQGRHS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 1,3-Di(benzotriazol-1-yl)propane 以 水 为溶剂， 以13%的产率得到([CuCl]2(1,3-bis(benzenetriazol-1-yl)propane))(n)
  参考文献：
  名称：

  Synthesis, Crystal Structures, and Photoluminescent Properties of the Cu(I)/X/α,ω-Bis(benzotriazole)alkane Hybrid Family (X = Cl, Br, I, and CN)

  摘要：

  This work focused on a systematic investigation of the influences of the spacer length of the flexible alpha,omega-bis(benzotriazole)alkane ligands and counteranions on the overall molecular architectures of hybrid structures that include Cu(I), Using the self-assembly of CuX (X = Cl, Br, I, or CN) with the five structurally related flexible organic ligands (L1-L5) under hydro(solvo)thermal conditions, we have synthesized and characterized 10 structurally unique materials of the Cu(I)/X/alpha,omega-bis(benzotriazole)alkane organic-inorganic hybrid family, {[CuCl](2)(L1)}(n), (1), {[CuBr](L2)}(n) (2), {[CuCl](2)(L3)}(n) (3), ([Cul](2)(L4)}(n) (4), {[CuBr](2)(L4)}(n) (5), {[CuBr](3)(L5)}(n) (6), {[CuCN](2)(L1)}(n) (7), {[CuCl](4)(L2)}(n) (8), {[CuBr](4)(L2)}(n) (9), and {[CuCl](2)(L4)(n) (10), by means of elemental analyses, X-ray powder diffraction, Fourier transform infrared spectroscopy, thermogravimetric analysis, and photoluminescence measurements. Single-crystal X-ray analyses showed that the inorganic subunits in these compounds were {Cu2X2} binuclear clusters (1 and 2), {Cu4X4} cubane clusters (4, 5, and 10), {CuX}(n) single chains (3 and 7), a {CU3X3}(n) ladderlike chain (6), and unprecedented {Cu8X8}(n) ribbons (8 and 9). The increasing dimensionality from 1-D (1-4) to 2-D (5 and 6) to 3-D (7-10) indicates that the spacer length and isomerism of the bis(benzotriazole)alkane ligands play an essential role in the formation of the framework of the Cu(I) hybrid materials, The influence of counteranions and pi-pi stacking interactions on the formation and dimensionality of these hybrid coordination polymers has also been explored. In addition, all the complexes exhibit high thermal stability and strong fluorescence properties in the solid state at ambient temperature.

  DOI：

  10.1021/ic801574k
• 作为产物：
  描述：

  T406石油添加剂 、 1,3-二溴丙烷 在 sodium butanolate 作用下， 生成 1,3-Di(benzotriazol-1-yl)propane
  参考文献：
  名称：

  Stetter, Chemische Berichte, 1953, vol. 86, p. 69,74

  摘要：

  DOI：

文献信息

• Synthesis, structural diversity, luminescent properties and antibacterial effects of cadmium(II) and silver(I) coordination compounds with bis(1,2,3-benzotriazol-1-yl)alkanes
  作者：Roman D. Marchenko、Anna A. Lysova、Denis G. Samsonenko、Danil N. Dybtsev、Andrei S. Potapov

  DOI：10.1016/j.poly.2019.114330

  日期：2020.2

  Seven new coordination compounds of 1,3-bis(benzo-1,2,3-triazol-1-yl)propane (L3), 1,4-bis(benzo-1,2,3-triazol-1-yl)butane (L4) and 1,6-bis(benzo-1,2,3-triazol-1-yl)hexane (L6) with cadmium(II) or silver(I) nitrates were prepared, characterized by single crystal X-ray diffraction, IR spectroscopy, thermogravimetric analysis and luminescence studies. It was found that depending on the solvent used, cadmium(II)

  摘要通过1,2,3-苯并三唑与相应的二溴代烷烃反应制得了一系列双（苯并-1,2,3-三唑基）烷烃。这些柔性多齿配体的单个异构体通过选择性氯化铜（II）配合物形成而分离。1,3-双（苯并1,2,3-三唑-1-基）丙烷（L3），1,4-双（苯并1,2,3-三唑-1-基）的七个新配位化合物制备了丁烷（L4）和1,6-双（苯并-1,2,3-三唑-1-基）己烷（L6）与镉（II）或硝酸银（I），并通过单晶X射线表征衍射，红外光谱，热重分析和发光研究。发现根据所使用的溶剂，硝酸镉（II）与丙酮中的配体L3和乙腈中的1D配位聚合物形成离散的双核络合物。具有较长接头的配体L4和L6在丙酮和乙腈中均与硝酸银形成了二维配位聚合物。具有L6的银配位聚合物对白葡萄球菌，铜绿假单胞菌和肺炎克雷伯菌具有杀菌作用。
• Synthesis and X‐ray Crystal Structures of Cobalt and Copper Complexes of 1,3‐Bis(benzotriazolyl)propanes
  作者：Philip Børsting、Peter J. Steel

  DOI：10.1002/ejic.200300271

  日期：2004.1

  three novel coordination polymers with cobalt(II), copper(II) and copper(I). The complexes were structurally characterised by X-ray crystallography. The complex [Co(1)Cl2]n, 3, possesses a helical zigzag chain structure in which tetrahedral CoCl2 centres are bridged by molecules of 1 having an extended conformation. The complex [Cu(1)Cl2]n, 4, exhibits a more complex supramolecular architecture, which

  两个丙烯桥连的双苯并三唑配体 1 和 2 用于获得三种新型配位聚合物与钴 (II)、铜 (II) 和铜 (I)。通过X射线晶体学对复合物进行结构表征。复合物 [Co(1)Cl2]n, 3 具有螺旋锯齿形链结构，其中四面体 CoCl2 中心由具有扩展构象的 1 分子桥接。复合物 [Cu(1)Cl2]n, 4 表现出更复杂的超分子结构，它在二维方向上延伸，在一个方向上通过 Cu2Cl4 二聚单元桥接，在正交方向上通过有机配体。复合物 [Cu(2)Cl]n, 6 具有一维聚合结构，涉及由 Cu2Cl2 单元桥接的 16 元 M2L2 环。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
• Synthesis of 2-alkyl triazoles with solvothermal conditions
  作者：Youcai Ma、Xiaohui Zhang、Yawen Yang、Liangzhen Hu、Yan Xiong

  DOI：10.1016/j.tet.2022.132765

  日期：2022.5

  straightforward access to 2-alkyl triazoles with alkyl halides as the readily available alkylation reagents, by using a well-organized nucleophilic substitution strategy under metal-free and solvothermal conditions has been developed. Various alkyl substitutions on 2-site of triazoles occurred and were mainly examined in the text. Particularly, the reactions between linear bisbromo alkanes and 1,2,3-triazoles

  通过在无金属和溶剂热条件下使用组织良好的亲核取代策略，开发了一种直接使用烷基卤化物作为容易获得的烷基化试剂的 2-烷基三唑的通用协议。三唑的 2 位发生了各种烷基取代，主要在文中进行了检查。特别是直链双溴烷烃与1,2,3-三唑反应生成溴烷基三唑和双三唑，溴烷基三唑的再烷基化通过三唑的加成实现。该程序方便，通常提供 2-烷基化产物，在目前的合成方法下，这种产物略显稀缺。
• Crystal structural, electrochemical and computational studies of two Cu(II) complexes formed by benzotriazole derivatives
  作者：Xiaoli Zhou、Xiangru Meng、Wei Cheng、Hongwei Hou、Mingsheng Tang、Yaoting Fan

  DOI：10.1016/j.ica.2007.03.008

  日期：2007.8

  discrete binuclear structure, in which two Cu(II) ions are bridged together through two Cl− anions and two pbbt ligands. Whereas 2 displays infinitely extended two-dimensional reticulate grid structure with hexagon units in which six Cu(II) ions act as corners and six bbbt ligands serve as sides. The electrochemical studies show that their redox processes in the potential range of 0.1–0.9 V are quasi-reversible

  摘要两种含Cu（II）的配合物[Cu（pbbt）Cl2] 2·CH3OH（1）和[Cu（bbbt）1.5Cl2] n（2）（pbbt = 1,1'-（1,3-丙烯）合成并表征了bbbt ＝ 1,1'-（1,4-丁二基）bis-1H-苯并三唑）双-1H-苯并三唑。单晶X射线衍射显示1具有离散的双核结构，其中两个Cu（II）离子通过两个Cl-阴离子和两个pbbt配体桥接在一起。而2显示具有六边形单元的无限扩展的二维网状网格结构，其中六个Cu（II）离子充当角，六个bbbt配体充当边。电化学研究表明，它们在0.1-0.9 V电位范围内的氧化还原过程是准可逆的，并且受扩散控制。扩散系数随着配合物分子量和分子尺寸的增加而降低。进一步的研究表明，从实验中获得的它们的电化学性质与它们的晶体数据和所计算的参数一致。例如，在循环伏安法（CV）图中观察到的一对明确定义的氧化还原波对应于标题化合物中所有Cu（I
• Double helix chain frameworks constructed from bis-benzotriazole building blocks: Syntheses, crystal structures and third-order nonlinear optical properties
  作者：Xiangru Meng、Jinpeng Li、Hongwei Hou、Yinglin Song、Yaoting Fan、Yu Zhu

  DOI：10.1016/j.molstruc.2008.03.058

  日期：2008.11

  Abstract Reactions of 1,1′-(1,3-propylene)bis-1H-benzotriazole (pbbt) and KSCN with Ni(II) or Co(II) salt lead to the formation of two new double helix chain coordination polymers [Ni(pbbt) 2 (NCS) 2 ]·H 2 O} n 1 and [Co(pbbt) 2 (NCS) 2 ]·H 2 O} n 2 . Their third-order nonlinear optical (NLO) properties were determined with a 7 ns pulsed laser at 532 nm. The results show that polymer 2 exhibits large

  摘要 1,1'-(1,3-丙烯)双-1H-苯并三唑 (pbbt) 和 KSCN 与 Ni(II) 或 Co(II) 盐的反应导致形成两种新的双螺旋链配位聚合物 [ Ni(pbbt) 2 (NCS) 2 ]·H 2 O} n 1 和[Co(pbbt) 2 (NCS) 2 ]·H 2 O} n 2 。它们的三阶非线性光学 (NLO) 特性是用 532 nm 的 7 ns 脉冲激光确定的。结果表明聚合物2表现出较大的非线性光学吸收效应（α 2 = 1.4 × 10 -9 m W -1 ），并且两者都表现出很强的非线性光学折射行为，折射率n 2 为3.02 × 10 -18 m 2 W -1 为 1 和 8.23 × 10 -18 m 2 W -1 为 2 。超极化| γ | 1 和 2 的值分别计算为 1.68 × 10 -29 esu 和 4.58 × 10 -29 esu。这表明配位聚合