N-(4-chlorophenyl)thiooxamic acid | 89894-04-2

• 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
• 英文名称: N-(4-chlorophenyl)thiooxamic acid
• 英文别名: N-Carboxythiocarbonyl-4-chlor-anilin；1-Thio-oxalsaeure-1-<4-chlor-anilid>；N-(4-chloro-phenyl)-2-thio-oxalamic acid；N-(4-Chlor-phenyl)-2-thio-oxalamidsaeure；2-(4-Chloroanilino)-2-sulfanylideneacetic acid
• CAS: 89894-04-2
• 化学式: C₈H₆ClNO₂S
• 分子量: 215.66
• InChiKey: HRRYFGABUUJTPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  81.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  对氯苯胺 在 1,2,3,4,5,6,7,8-八硫杂环辛烷 、 sodium hydroxide 、 三乙胺 、 potassium hexacyanoferrate(III) 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 N-(4-chlorophenyl)thiooxamic acid
  参考文献：
  名称：

  摘要：

  The reactions of substituted anilines with chloroacetamide and sulfur in the presence of triethylamine afforded monothiooxamides. When treated with K(3)Fe(CN)(6), the latter underwent cyclization to form 2-carbamoylbenzothiazoles. The reactions were accompanied by the formation of the corresponding thiooxanilic acids, Which also Underwent cyclization to form benzothiazole-2-carboxylic acids.

  DOI：

  10.1023/a:1015082318393

文献信息

• Kumelj; Tisler, 1958, vol. 5, p. 69,72
  作者：Kumelj、Tisler

  DOI：——

  日期：——
• Structure of the t-butyl N-(4-chlorophenyl)thiooxamate and related complexes with heavy metals
  作者：Khadija Raouf-Benchekroun、Jean-Daniel Bastide、Arnaud de Blic、Louis Cazaux、Michel Baltas

  DOI：10.1016/s0022-2860(98)00544-4

  日期：1999.2

  The structure of the title thiooxamate was studied by molecular modeling and i.r spectroscopy along with its ZnBr2: complex and transformation products, thiooxamic acid and zinc thiooxamates. Similar results were obtained with heavy metal salts like Cd(II) and Hg(ll) perchlorates with, moreover, formation constants determination of their complexes by ultra-violet spectrophotometry. (C) 1999 Elsevier Science B.V. All rights reserved.