2-thiocyanato-benzooxazole | 5285-95-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 2-thiocyanato-benzooxazole
• 英文别名: benzooxazol-2-yl thiocyanate；Thiocyanic acid, 2-benzoxazolyl ester；1,3-benzoxazol-2-yl thiocyanate
• CAS: 5285-95-0
• 化学式: C₈H₄N₂OS
• 分子量: 176.199
• InChiKey: GQBOBBDNPAHXEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  75.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

反应信息

• 作为产物：
  描述：

  sodium 2-mercaptobenzoxasole 、 氯化氰 以100%的产率得到2-thiocyanato-benzooxazole
  参考文献：
  名称：

  Quantitative Gas-Solid Reactions with ClCN and BrCN: Synthesis of Cyanamides, Cyanates, Thiocyanates, and Their Derivatives

  摘要：

  Gas-solid reaction techniques allow quantitative cyanations with ClCN and BrCN. Three primary and four secondary cyanamides, a cyanimide, four cyanates, and four thiocyanates were all prepared as solids in 100% yield from solid anilines, benzimidazoles, imides, phenolates, and thiolates, respectively. Intramolecular solid-state reactions of cyanated o-aminophenol and of cyanated hydrazides gave heterocyclic compounds. When comparable reactions were performed in solution the reported product yields were considerably less than 100 % in all cases. The reasons for the success of the environmentally benign solid-state syntheses are discussed in terms of phase rebuilding, phase transformation, and crystal disintegration. Atomic force microscopy (AFM) of selected systems indicates the occurrence of long-range molecular movements which are governed by the crystal packing. This is evident from the obvious correlations between the molecular movements and the known crystal packing data, A new type of geometric surface feature, a rectangular and a rhombic depression which resembles a swimming-pool basin, was found in the cyanation of o-aminophenol and benzohydrazide.

  DOI：

  10.1002/(sici)1521-3765(19981204)4:12<2467::aid-chem2467>3.0.co;2-d

文献信息

• Glatt, Hans-Horst; Bacaloglu, Radu; Csunderlik, Carol, Journal fur praktische Chemie (Leipzig 1954), 1984, vol. 326, # 1, p. 129 - 138
  作者：Glatt, Hans-Horst、Bacaloglu, Radu、Csunderlik, Carol、Muntean, Doina、Martin, Dieter

  DOI：——

  日期：——
• US4873346A
  申请人：——

  公开号：US4873346A

  公开（公告）日：1989-10-10