(n-Bu)2Sn(OOCC6H4-o-Cl)2 | 15081-83-1

• 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: (n-Bu)2Sn(OOCC6H4-o-Cl)2
• 英文别名: [Dibutyl-(2-chlorobenzoyl)oxystannyl] 2-chlorobenzoate
• CAS: 15081-83-1
• 化学式: C₂₂H₂₆Cl₂O₄Sn
• 分子量: 544.062
• InChiKey: VFMXTKWVORVHFV-UHFFFAOYSA-L

物化性质

• 熔点：
  84-85 °C
• 沸点：
  529.2±60.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.05
• 重原子数：
  29
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  二正丁基氧化锡 、 2-氯苯甲酸 以 苯 为溶剂， 以90%的产率得到(n-Bu)2Sn(OOCC6H4-o-Cl)2
  参考文献：
  名称：

  Dimeric structures of di-n-butyltin(IV) ortho-substituted dibenzoates

  摘要：

  Reaction of (n-Bu)2SnO with ortho-substituted benzoic acids yielded the new tin(IV) derivatives (n-Bu)2Sn(O2CC6H4-o-OH)2 (1) and (n-Bu)2Sn(O2CC6H4-o-Cl)2 (2), whose X-ray analyses showed hydrogen bonding in 1 and long Sn-O bridges in 2, leading to dimeric formulations. Solid-state infrared and Sn-119m Mossbauer spectral data indicate carboxylate stretching frequencies and coordination at tin consistent with the X-ray structures. Comparison of related dicarboxylate tin compositions with similar structures reveals a correlation showing an increase in the C-Sn-C angle as the intermolecular Sn-O bond length decreases. The hydroxyl derivative 1 provides the first example of a hydrogen-bridged dimer formation. The geometry at tin is discussed in terms of a bicapped tetrahedron with four normal covalent bonds (two Sn-O and two Sn-C bond distances) and two longer Sn-O distances. The former define the tetrahedra and the latter the capped faces. The hydroxy derivative 1 crystallizes in the monoclinic space group P2(1)/c with a = 9.345 (3) angstrom, b = 24.086 (5) angstrom, c = 10.839 (3) angstrom, beta = 107.77 (2)-degrees, and Z = 4. The chloro derivative 2 crystallizes in the monoclinic space group P2,/c with a = 12.369 (2) angstrom, b = 8.830 (2) angstrom, c = 22.114 (5) angstrom, beta = 102.18 (2); and Z = 4. The final conventional unweighted residuals are 0.038 (1) and 0.028 (2).

  DOI：

  10.1021/om00042a039