bis(pyridine-3-carboxy-2-thiolato-S)mercury(II) | 1204144-44-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: bis(pyridine-3-carboxy-2-thiolato-S)mercury(II)
• CAS: 1204144-44-4
• 化学式: C₁₂H₈HgN₂O₄S₂
• 分子量: 508.929
• InChiKey: ZKUMFUHAJAJVQX-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.37
• 重原子数：
  21.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  100.38
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2-巯基烟酸 、 mercury(II) thiocyanate 以 乙醇 为溶剂， 生成 bis(pyridine-3-carboxy-2-thiolato-S)mercury(II)
  参考文献：
  名称：

  Synthesis, Spectral and Thermal Characterization of Bis(pyridine-3- carboxy-2-thiolato-S)mercury(II). Crystal Structure of Dibromobis(3- metoxycarbonylpyridine-2-thiolato-S)mercury(II)

  摘要：

  2-mercaptonicotinic acid (H(2)mna = 2-HS(C5H3N)COOH) gave a thiolato compound of the formula Hg(Hmna)(2) by a reaction with various mercury(II) salts, HgX2 (X = Cl-, Br-, I-, SCN-) in an ethanol or methanol solution irrespectively of the molar ratio of the reactants (1:1 or 1:2). The same compound was obtained from the reaction of mercury(II) acetate in an aqueous-ethanol solution. Hg(Hmna)(2) was characterized by vibrational spectroscopy and thermal analysis. H-1 and C-13 NMR measurements provided additional information on the thiol-thione tautomerism in H(2)mna and Hg(Hmna)(2) and also on the binding mode to mercury in the DMSO-d(6) solution. HgBr2(CH3-Hmna)(2) was obtained from the reaction of H(2)mna with HgBr2 in methanol after filtering off the main product Hg(Hmna)(2) (CH3-Hmna = 2-HS(C5H3N)COOCH3). The crystal structures of H(2)mna and HgBr2(CH3-Hmna)(2) were determined by the X-ray structure analysis. 2-mercaptonicotinic acid exists in the crystalline state in the thione tautomeric form. Two bromine atoms and two S-bound CH3-Hmna ligands form a tetrahedral coordination sphere around the mercury atom in HgBr2(CH3-Hmna)(2).(doi: 10.5562/cca2169)

  DOI：

  10.5562/cca2169