| 867063-78-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• CAS: 867063-78-3
• 化学式: C₉H₅ClS
• 分子量: 180.658
• InChiKey: NVBBJPNXVLSIRE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.48
• 重原子数：
  11.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  生成 2-Chloromethyl-benzo[b]thiophene
  参考文献：
  名称：

  Geometry and Aromaticity in Highly Strained Heterocyclic Allenes:  Characterization of a 2,3-Didehydro-2H-thiopyran

  摘要：

  The highly strained cyclic allene 2,3-didehydro-2H-thiopyran was generated by irradiation of matrix-isolated 2-benzothienylchlorocarbene and characterized by IR and UV/vis spectroscopy, in situ trapping, and DFT modeling. Calculations indicate that the allenic moiety in this system, although less aromatic in character, is relatively more stable than in the corresponding oxa system. It is suggested that the thio ring system can more readily accommodate the allenic geometry.

  DOI：

  10.1021/ol051733x
• 作为产物：
  描述：

  2-氰基苯并噻吩 在 sodium hypochlorite 、 三甲基铝 、 氯化铵 、 sodium chloride 作用下， 以 正己烷 、 二甲基亚砜 、 甲苯 为溶剂， 反应 22.67h， 生成
  参考文献：
  名称：

  Geometry and Aromaticity in Highly Strained Heterocyclic Allenes:  Characterization of a 2,3-Didehydro-2H-thiopyran

  摘要：

  The highly strained cyclic allene 2,3-didehydro-2H-thiopyran was generated by irradiation of matrix-isolated 2-benzothienylchlorocarbene and characterized by IR and UV/vis spectroscopy, in situ trapping, and DFT modeling. Calculations indicate that the allenic moiety in this system, although less aromatic in character, is relatively more stable than in the corresponding oxa system. It is suggested that the thio ring system can more readily accommodate the allenic geometry.

  DOI：

  10.1021/ol051733x