WCl5{O-2,6-Me2C6H3} | 132309-67-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: WCl5{O-2,6-Me2C6H3}
• 英文别名: WCl5{O-2,6-(CH3)2C6H3}
• CAS: 132309-67-2
• 化学式: C₈H₉Cl₅OW
• 分子量: 482.274
• InChiKey: AXHNRRDAEHUIBG-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  5.59
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  (2,6-二甲基苯氧基)(三甲基)硅烷 、 六氯化钨 以 甲苯 为溶剂， 生成 WCl5{O-2,6-Me2C6H3}
  参考文献：
  名称：

  Reaction courses for formation of early transition metal phenoxides

  摘要：

  The 1:1 and 1:2 reactions of TiCl4 with Me3SiO-2,6-(CH3)2C6H3 produced TiCl3[O-2,6-(CH3)2C6H3]2(THF)2 (1) and TiCL2[O-2,6-(CH3)2C6H3]2(THF)2 (2), respectively, bearing six-coordinated geometry around Ti. The compound 2 assumes the cis-geometry regarding the two phenoxy groups and THF is coordinated in the trans position of the phenoxy groups. Similarly, the 1:1 and 1:2 reactions of NbCl5 with the trimethylsilyl phenyl ether provided NbCl4[O-2,6-(CH3)2C6H3]2(THF) (7) and NbCl3[O-2,6(CH3)2C6H3]2(THF) (8), respectively, with octahedron structure. The THF molecule again locates in the trans position of a phenoxy group in both cases and the two phenoxy groups of 8 locate in the cis position. Tungsten mono-phenoxide, WCl5[O-2,6(CH3)2C6H3]2 (12), also has octahedron structure. In cases of tungsten-bis-phenoxides, WCl4[O-2,6-(CH3)2C6H3]2 (13) and WCl4[O-2,6-(i-C3H7)C6H3]2 (14), the former has trans structure while the latter has cis structure regarding the phenoxy groups. A unique square pyramidal geometry has been observed in the tetrakis(phenoxy) tungsten, WCl[O-2,6-(CH3)2C6H3]4 (16).

  DOI：

  10.1016/0022-328x(94)80111-8

文献信息

• Unique Molecular Structures of Tungsten Phenoxides
  作者：Nobuko Kanehisa、Yasushi Kai、Nobutami Kasai、Hajime Yasuda、Yuushou Nakayama、Akira Nakamura

  DOI：10.1246/bcsj.65.1197

  日期：1992.5

  As a series of structural chemistry of early transition metal-phenoxides, the molecular structures of WCl5[2,6-(CH3)2C6H3O] (1) and WCl4[2,6-(CH3)2C6H3O]2 (2) have been determined by an X-ray diffraction method. Crystal data: 1; orthorhombic, space group Cmcm, a = 7.979 (3), b = 17.094 (4), c = 12.536 (2) A, V = 1709.7 (8) A3, Z = 4, Dc = 2.412 g cm−3, 2; monoclinic, space group C2/m, a = 17.615 (4)

  作为早期过渡金属-酚盐的一系列结构化学，已经确定了WCl5[2,6-(CH3)2C6H3O](1)和WCl4[2,6-( )2C6H3O]2(2)的分子结构通过 X 射线衍射法。水晶数据：1；正交，空间群 Cmcm, a = 7.979 (3), b = 17.094 (4), c = 12.536 (2) A, V = 1709.7 (8) A3, Z = 4, Dc = 2.412 g cm−3, 2; 单斜, 空间群 C2/m, a = 17.615 (4), b = 7.188 (2), c = 8.396 (2) A, β = 119.93 (2)°, V = 921.3 (4) A3, Z = 2, Dc = 2.047 g cm−3。配合物1和2的分子对称性分别为C2v(mm)和C2h(2/m)；W-O-C（苯氧基）角在 1 中为 180°，在 2 中为 179°。这些是具有直
• Kanehisa, Nobuko; Kai, Yasushi; Kasai, Nobutami, Chemistry Letters, 1990, # 12, p. 2167 - 2170
  作者：Kanehisa, Nobuko、Kai, Yasushi、Kasai, Nobutami、Yasuda, Hajime、Nakayama, Yuushou、et al.

  DOI：——

  日期：——
• KANEHISA, NOBUKO;KAI, YASUSHI;KASAI, NOBUTAMI;YASUDA, HAJIME;NAKAYAMA, YU+, CHEM. LETT.,(1990) N2, C. 2167-2170
  作者：KANEHISA, NOBUKO、KAI, YASUSHI、KASAI, NOBUTAMI、YASUDA, HAJIME、NAKAYAMA, YU+

  DOI：——

  日期：——