N-isothiocyanato-tris(o-methoxyphenyl)tin(IV) | 215866-33-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-isothiocyanato-tris(o-methoxyphenyl)tin(IV)
• 英文别名: isothiocyanato-tris(2-methoxyphenyl)stannane
• CAS: 215866-33-4
• 化学式: C₂₂H₂₁NO₃SSn
• 分子量: 498.19
• InChiKey: NGNRUIGBGNOKOU-UHFFFAOYSA-N

物化性质

• 沸点：
  541.6±60.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.78
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  40.05
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  tris(o-methoxyphenyl)tin(IV) iodide 、 silver thiocyanate 以 苯 为溶剂， 以55%的产率得到N-isothiocyanato-tris(o-methoxyphenyl)tin(IV)
  参考文献：
  名称：

  Crystal and molecular structures of some tri-aryltin isothiocyanates (Ar3SnNCS; Ar = C6H5, p-CH3C6H4, o-CH3C6H4, o-CH3OC6H4) and of the adduct hexamethylphosphoamide (N-thiocyanato) tris (o-tolyl) tin

  摘要：

  Full crystal structures are reported for several tri-aryltin isothiocyanates, Ar3SnNCS [Ar= Ph (A), p-Tol (B), o-Tol (C), o-CH3OC6H4 (D)], as well for the adduct (o-Tol)(3)SnNCS . HMPA (E) (HMPA = hexamethylphosphoramide). Compound B like A has bridging thiocyanates with five-coordinate tin but C and D are the first accurately characterised monomeric Ar3SnNCS, with four-coordinate tin. The adduct has unambiguously five-coordinate fin even with the ortho-methyls present. The small but significant changes in thiocyanate bond lengths correlate with changes in the geometry at tin, and these changes confirm that nu(CN) values do indeed accurately monitor trends in modes of thiocyanate bonding when involving coordination to the same type of Lewis acid environment. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(98)00190-x