2-(2′-hydroxy-3′-tert-butylphenyl)benzoxazole | 1400916-45-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(2′-hydroxy-3′-tert-butylphenyl)benzoxazole
• 英文别名: 2-(3-t-butyl-2-hydroxyphenyl)benzoxazole；2-(1,3-Benzoxazol-2-yl)-6-tert-butylphenol
• CAS: 1400916-45-1
• 化学式: C₁₇H₁₇NO₂
• 分子量: 267.327
• InChiKey: QGJQUSBBAMVJQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(2′-hydroxy-3′-tert-butylphenyl)benzoxazole 、 氯化锆(IV) 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以54.5%的产率得到
  参考文献：
  名称：

  Titanium and Zirconium Catalysts with [N,O] Ligands: Syntheses, Characterization, and Their Catalytic Properties for Olefin Polymerization

  摘要：

  A series of titanium and zirconium complexes L2MCl2 bearing salicylbenzoxazole ligands 2-(5-R-benzoxazol-2-yl)-6-R-1-4-R-2-phenol (L) (2a, M = Ti, R-1 = R-2 K = Bu-t, R = H; 2j, M = Ti, R-1 = cumyl, R-2 = Bu-t, R = H; 2k, M = Ti, R-1 = Ad, R-2 = Bu-t, R = H; 3a, M = Zr, R-1 = R-2 = R = H; 3b, M = Zr, R-1 = R-2 = Bu-t, R = CH3; 3c, M = Zr, = R-2 = Bu-t, R = Bu-t; 3d, M = Zr, = R-2 = Bu-t, R = Cl; 3e, M = Zr, = R-2 = Bu-t, R = NO2; 3f, M = Zr, R-1 = H, R-2 = H, R = H; 3g, M = Zr, R-1 = CH3, R-2 = H, R = H; 3h, M = Zr, R-1 = Bu-t, R-2 = H, R = H; 3i, M = Zr, R-1 = Bu-t, R-2 = CH3, R = H; 3j, M = Zr, R-1 = cumyl, R-2 = Bu-t, R = H; 3k, M = Zr, = Ad, R-2 = Bu-t, R = H) were synthesized. All the ligands and the metal complexes were fully characterized by H-1 and C-13 NMR spectra and elemental analyses. The molecular structures of 3b,d,i,j were determined by single-crystal X-ray diffraction methods. Upon activation with methylaluminoxane (MAO), the zirconium complexes 3a e,h k bearing a bulky substitute on the ortho position of the phenol ring show high activities for ethylene polymerization and produced high-molecular-weight polyethylenes. For the titanium complexes, only trace polymers were obtained on activatation with MAO. The oligomerization of 1-hexene was also conducted by the zirconium complexes 3a k, but only low molecular weights and stereoirregular oligomers were obtained.

  DOI：

  10.1021/om3007568
• 作为产物：
  描述：

  2-tert-butyl-6-{[(2'-hydroxyphenyl)imino]methyl}phenol 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 以38%的产率得到2-(2′-hydroxy-3′-tert-butylphenyl)benzoxazole
  参考文献：
  名称：

  含水杨基苯并恶唑配体的铝配合物及其在外消旋丙交酯和ε-己内酯的开环聚合中的应用†

  摘要：

  通过相应的水杨基苯并恶唑配体与1或0.5当量的AlMe 3的反应成功合成了两个系列的四配位铝（1a–9a）和五配位铝（1b–9b）配合物。合成的铝配合物通过1 H和13 C NMR光谱和元素分析进行表征。使用单晶X射线衍射确定配合物7a和1b的固态结构。加入1当量的苄醇后，所有络合物都是外消旋丙交酯（ROP）开环聚合（ROP）的有效引发剂（rac -LA）和ε-己内酯（ε-CL）。聚合反应在对分子量和分子量分布的良好控制下进行。在永生聚合条件下，所有四配位的铝配合物（1b–9b）均表现出活性聚合，所获得的分子量与单体/苯甲醇之比成比例，并且PDI较窄。动力学研究表明，所有配合物介导的rac -LA和ε-CL聚合都是单体中的一级反应。讨论了配体结构和配位几何形状对催化活性和立体选择性的影响。配合物4b（P m= 0.75），5b（P m = 0.74）和9b（P m = 0.74）。

  DOI：

  10.1039/c6dt00990e

文献信息

• Half-sandwich chromium(III) complexes containing salicylbenzoxazole and salicylbenzothiazole ligands for ethylene polymerization
  作者：Hui Liu、Suting Xu、Xiaochao Shi

  DOI：10.1016/j.inoche.2021.108885

  日期：2021.11

  Half-sandwich chromium(III) complexes bearing salicylbenzoxazole ligands 2a-2f [L = R-2-(benzo[d]xazol-2-yl)-phenol (R = H (2a), R = 6-CH3 (2b), R = 6-tBu (2c), R = 4-OCH3 (2d), R = 4-Cl (2e), R = 4-NO2 (2f)] and salicylbenzothiazole ligands 3a-3f [L = R-2-(benzo[d]xazol-2-yl)-phenol (R = H (3a), R = 6-CH3 (3b), R = 6-tBu (3c), R = 4-OCH3 (3d), R = 4-Cl (3e), R = 4-NO2 (3f)] were synthesized by the

  带有水杨基苯并恶唑配体2a - 2f [L = R-2-(苯并[d]恶唑-2-基)-苯酚 (R = H ( 2a ), R = 6-CH 3 ( 2b) ), R = 6- t Bu ( 2c ), R = 4-OCH 3 ( 2d ), R = 4-Cl ( 2e ), R = 4-NO 2 ( 2f )] 和水杨基苯并噻唑配体3a - 3f [L = R-2-(benzo[d]xazol-2-yl)-phenol (R = H ( 3a ), R = 6-CH 3 ( 3b ), R = 6- t Bu ( 3c ), R = 4-OCH 3( 3d ), R = 4-Cl ( 3e ), R = 4-NO 2 ( 3f )]是通过CpCrCl 2 (THF)和相应配体的钠盐在-78℃下在THF中的脱盐反应合成的℃。配合物3a和3e的分子结构由单晶 X 射线晶体学分析证实。在少量AlEt