| 134129-30-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 134129-30-9
• 化学式: C₁₃H₁₂O₂S₂
• 分子量: 264.369
• InChiKey: BAVAGVAQPVMUSO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.39
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  二硫化碳 、 1,4-二乙酰苯 、 1,2-二溴乙烷 在 sodium hydride 作用下， 生成
  参考文献：
  名称：

  Infrared spectra and theoretical study of the conformations of substituted benzoylketene-S,S-acetals

  摘要：

  The C=O stretching frequencies of substituted benzoylketene-S,S-dimethylacetals (1a-1o) and benzoylketene-S,S-ethyleneacetals (2a-2m) were measured in CHCl3 and CCl4 and correlated with the Hammett substituent constants. The correlations were split into two different and well separated lines for compounds containing electron donor and electron acceptor substituents, which were assigned to s-trans and s-cis quasiplanar conformations. The correlations of carbonyl stretching frequencies with C=O bond orders and oxygen atom charge densities calculated using the semiempirical AM1 method reveal similar results consistent with assignments of structures 1 and 2 to two quasiplanar conformations. The preparation of some new benzoylketene-S,S-acetals is reported as well.

  DOI：

  10.1007/bf00811088