2,4-Ditert-butyl-6-(5-chloro-1,3-benzoxazol-2-yl)phenol | 1400916-44-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2,4-Ditert-butyl-6-(5-chloro-1,3-benzoxazol-2-yl)phenol
• CAS: 1400916-44-0
• 化学式: C₂₁H₂₄ClNO₂
• 分子量: 357.88
• InChiKey: XWIRPDZOXNYUFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 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：

  2,4-Ditert-butyl-6-(5-chloro-1,3-benzoxazol-2-yl)phenol 、 氯化锆(IV) 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以54.8%的产率得到2,4-ditert-butyl-6-(5-chloro-1,3-benzoxazol-2-yl)phenolate;zirconium(4+);dichloride
  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：

  3,5-二叔丁基水杨醛 、 4-氯-2-氨基苯酚 在 溶剂黄146 、 碘苯二乙酸 作用下， 以 甲醇 为溶剂， 反应 11.0h， 以26%的产率得到2,4-Ditert-butyl-6-(5-chloro-1,3-benzoxazol-2-yl)phenol
  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