| 188595-06-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• CAS: 188595-06-4
• 化学式: C₃₈H₆₂CoN₂P₂S₄
• 分子量: 796.128
• InChiKey: YFWJRXBRAMRYHD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  14.14
• 重原子数：
  47.0
• 可旋转键数：
  24.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  25.78
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  三丁基膦 、 2-巯基苯并噻唑 、 cobalt(II) chloride 在 Na 作用下， 以 甲醇 为溶剂， 以9%的产率得到
  参考文献：
  名称：

  Syntheses and X-ray structural characterization of phosphine cobalt(II) complexes with 2-mercaptobenzothiazole

  摘要：

  Mononuclear cobalt(II) complexes Co(mbt-N)(2)(PBu(3)(n))(2) (1) (Hmbt = 2-mercaptobenzothiazole; PBu(3)(n) = tri-n-butyphosphine) and Co(mbt-S,N)(2)(dppe). MeCN (2) [dppe = 1,2-bis(diphenylphosphino) ethane] were synthesized and characterized by X-ray crystallography, IR and EPR spectra, cyclic voltammetric data and magnetic susceptibility measurements. The Co atom in (1) exhibits an approximate square-planar geometry with the heterocyclic N-donors from mbt bonding to the cobalt atom in a monodentate mode. Complex (2) has a distorted octahedral environment of Co with both the exocyclic-S and the hetero-N donors of mbt bound to the cobalt atom in a bidentate chelating mode. The Co atom in both complexes shows spin state of S = 3/2 with mu(eff) of 4.25 and 4.40 mu(B) for 1 and 2, respectively. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0277-5387(96)00461-5