para-methylsulfonyl α,β,β-trifluorostyrene | 143307-88-4

• 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: para-methylsulfonyl α,β,β-trifluorostyrene
• 英文别名: p-(Methylsulfonyl)-α,β,β-trifluorostyrene；1-Methylsulfonyl-4-(1,2,2-trifluoroethenyl)benzene
• CAS: 143307-88-4
• 化学式: C₉H₇F₃O₂S
• 分子量: 236.215
• InChiKey: BBAAFFUAFFHNQH-UHFFFAOYSA-N

物化性质

• 沸点：
  330.9±42.0 °C(Predicted)
• 密度：
  1.348±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-溴茴香硫醚 在 四(三苯基膦)钯 双氧水 作用下， 以 溶剂黄146 为溶剂， 反应 4.0h， 生成 para-methylsulfonyl α,β,β-trifluorostyrene
  参考文献：
  名称：

  A self-consistent and cross-checked scale of spin-delocalization substituent constants, the .sigma.JJ.bul. scale

  摘要：

  On the basis of the F-19 NMR data of substituted alpha,beta,beta-trifluorostyrenes and the rate constants of their thermal cycloaddition reactions, a self-consistent and cross-checked scale of spin-delocalization substituent constants sigma(JJ). is proposed for 21 para-substituents and for 10 meta-substituents. By means of adopting different rho(mb) values, three methods for the calculation of the sigma(JJ). values at five different temperatures and their averaged values are presented. It has been shown that at each temperature and within a range of rho(mb) values from -0.20 to -0.40 the same set of sigma. constants are obtained from these three methods. There are seven advantages to the sigma(JJ). approach, including the fact that the reaction is exceptionally clean, a tailor-made polar parameter sigma(mb) is used in the dual-parameter equation, and the validity of the approach is strongly supported by the meta substituent effect which is independent of the polar effect. Some radical reactions, EPR data of substituted benzyl radicals, and bond dissociation energies are reexamined by using the sigma(JJ). in conjunction with polar sigma constants in dual-parameter equations.

  DOI：

  10.1021/jo00048a048