Acetthioessigsaeure-(4-chloranilid) | 13806-82-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Acetthioessigsaeure-(4-chloranilid)
• 英文别名: N-(4-chlorophenyl)-3-oxobutanethioamide
• CAS: 13806-82-1
• 化学式: C₁₀H₁₀ClNOS
• mdl: MFCD03969544
• 分子量: 227.714
• InChiKey: ZPRBWSIUXBWCBA-UHFFFAOYSA-N

物化性质

• 熔点：
  102 °C
• 沸点：
  329.6±52.0 °C(Predicted)
• 密度：
  1.320±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  61.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Acetthioessigsaeure-(4-chloranilid) 在 溴 作用下， 以 氯仿 为溶剂， 反应 0.58h， 生成 1,1'-[4-(4-chloro-phenyl)-[1,2,4]dithiazolidine-3,5-diylidene]-bis-propan-2-one
  参考文献：
  名称：

  Synthesis and some properties of substituted 3,5-bis(methylidene)-4-aryl-1,2,4-dithiazolidine

  摘要：

  DOI：

  10.1007/bf00471427
• 作为产物：
  描述：

  α-Acetylacetthioessigsaeure-(4-chlor-anilid) 在 sodium ethanolate 作用下， 生成 Acetthioessigsaeure-(4-chloranilid)
  参考文献：
  名称：

  Barnikow,G.; Kunzek,H., Justus Liebigs Annalen der Chemie, 1966, vol. 700, p. 36 - 45

  摘要：

  DOI：

文献信息

• Synthesis of Enantiopure Chiral Perhydrobenzimidazole and Hexahydroquinoxaline Derivatives
  作者：Barbara Zaleska、Robert Socha

  DOI：10.1007/s007060070038

  日期：2000.10.16

  Starting from 2-anilino-2-ethoxy-3-oxothiobutyric acid anilides and (R,R)-or (S,S)-trans-1,2-diaminocyclohexane, chiral C2-disubstituted perhydrobenzimidazole and trans-4a,5,6,7,8,8a-hexahydroquinoxaline derivatives were obtained depending on the polarity of the solvent.
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Ni: MVol.C2, 8.15, page 998 - 1009
  作者：

  DOI：——

  日期：——
• Barnikov, G.; Kunzek, H., Liebigs Annalen der Chemie, 1966, vol. 700, p. 36 - 45
  作者：Barnikov, G.、Kunzek, H.

  DOI：——

  日期：——
• Reaction of 3-oxo-3-R1-N-R2-propanethioamides with 2-amino-5-R-pyridines
  作者：V. N. Britsun、A. N. Borisevich、V. B. Pirozhenko、M. O. Lozinskii

  DOI：10.1134/s1070428007020200

  日期：2007.2

  Direction of a reaction between 3-oxo-3-R-1-N-R-2-propanethioamides and 2-amino-5-R-pyridines in acetic acid depends on the structure of initial thioamides: at R-1 = Me, R-2 =Ar, Et 2-methyl-7-R-4H-pyrido[1,2-a]-pyrimidine-4-thiones are obtained, and at R-1 = Ar, R-2 = Me form 1-methyl-5-(N-methylaminothiocarbonyl)-4,6diaryl- 1,2-dihydropyridine-2-thiones.
• Spectroscopic Study of the Conformation of 2-Anilino-2-ethoxy-3-oxothiobutyric Acid Anilides
  作者：Barbara Zaleska、Robert Socha、Maria Ciechanowicz-Rutkowska、Tulio Pilati

  DOI：10.1007/s007060070022

  日期：2000.11.13

  An NMR study of the equilibrium mixture of two conformers of 2-anilino-2-ethoxy-3-oxothiobutyric acid anilides 3 allows to estimate their population ratio in solvents of increasing polarity. X-Ray analysis as well as IR spectroscopy confirmed that the conformer present in the solid state is stabilized by two hydrogen bonds. The structural basis of the second conformer observed in solution is the 1,4-type S...O interaction between the sulfur of the thioanilide moiety and the oxygen of the ethoxy group with a distance of 2.878 Angstrom.