| 4254-24-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 4254-24-4
• 化学式: Br*C₂H₃O₂*Hg
• 分子量: 339.539
• InChiKey: RWGDFIGAKGINSU-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.24
• 重原子数：
  6.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  40.13
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  mercury(II) diacetate 、 mercury dibromide 以 水 为溶剂， 生成
  参考文献：
  名称：

  Diuretics. II. Alkoxymercuration by Mixed Anion Salts of Mercury

  摘要：

  DOI：

  10.1021/ja01542a037

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Hg: MVol.B3, 6.21.3, page 1275 - 1276
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Hg: MVol.B3, 6.21.2, page 1271 - 1275
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Hg: MVol.B3, 6.21.7, page 1288 - 1289
  作者：

  DOI：——

  日期：——
• Vibrational spectroscopy and solid-state MAS NMR studies of mercury(II) acetate complexes [Hg(X)OAc]
  作者：Graham A. Bowmaker、Andrei V. Churakov、Robin K. Harris、Se-Woung Oh

  DOI：10.1016/s0022-328x(97)00185-x

  日期：1998.1

  The syntheses of [Hg(X)OAc] (OAc = acetate; X = CN, Cl, Br, I, SCN) are reported, and the crystal structure of the cyano complex has been determined. The asymmetric unit contains two [Hg(CN)OAc] molecules which show almost linear C-Hg-O bonding (Hg-C = 2.019(13), 2.016(11) Angstrom; Hg-O = 2.067(9), 2.058(8) Angstrom; C-Hg-O = 176.0(4), 172.3(5)degrees), with only one of the two acetate oxygen atoms bound directly to the mercury atom. Secondary Hg ... O and Hg ... N contacts in the range 2.6-2.8 Angstrom are about 0.2 Angstrom shorter than the secondary Hg ... O contacts in the corresponding X = Ph complex. The v(HgX) and v(HgO) modes have been assigned in the IR and Raman spectra of [Hg(X)OAc] (X = CN, Cl, Br, I, SCN); these spectra show that the complexes have structures with essentially linear O-Hg-X bonding, similar to that of the cyanide. Solid-state Hg-199 MAS NMR spectra have been recorded for HgX2 (X = CN, Cl) and [Hg(X)OAc] (X = Me, Ph, CN, Cl, SCN), and spinning sideband analysis has been used to determine the Hg-199 shielding anisotropy and asymmetry parameters Delta sigma and eta. A semi-empirical method for the calculation of the local paramagnetic contribution to the shielding is given, and a linear relationship between Delta sigma and the isotropic shielding sigma(iso) which is predicted by this model for linear HgXY species is found to be obeyed reasonably well by the experimental data for HgX2 and [Hg(X)OAc]. The same method is used to analyse the effects of secondary bonding on the Hg-199 shielding parameters. The C-13 MAS NMR spectrum of [Hg(SCN)OAc] shows (2)J((HgC)-Hg-199-C-13) and (3)J((HgC)-Hg-199-C-13) coupling to the acetate carbon atoms, with magnitudes similar to those found previously for Hg(OAc)(2). The CN carbon signals in Hg(CN)(2) and [Hg(CN)OAc] are split into 2:1 doublets due to residual dipolar coupling to the quadrupolar N-14 nucleus. (C) 1998 Elsevier Science S.A.