1-(4-methylphenyl)eth-1-yl radical | 24267-36-5

• 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: 1-(4-methylphenyl)eth-1-yl radical
• 英文别名: α,p-dimethylbenzyl radical；α-(4-Tolyl)ethyl；1-p-tolyl-ethyl
• CAS: 24267-36-5
• 化学式: C₉H₁₁
• 分子量: 119.186
• InChiKey: GIQJBSUFCYIJOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  1-(4-甲基苯基)-1-乙醇 以 正庚烷 为溶剂， 生成 1-(4-methylphenyl)eth-1-yl radical
  参考文献：
  名称：

  Photodissociation of p-ethyl- and p-(α-hydroxyethyl)toluene in solution

  摘要：

  ission。

  DOI：

  10.1039/b004079g

文献信息

• Photodissociation of p-ethyl- and p-(α-hydroxyethyl)toluene in solution
  作者：M. Fujiwara、K. Mishima

  DOI：10.1039/b004079g

  日期：——

  Photodissociation of p-ethyl- and p-(α-hydroxyethyl)toluene at 266 nm in n-heptane solution was studied by nanosecond fluorescence and absorption spectroscopy. p-Ethyltoluene dissociates by CH–H bond fission in the CH2 group. p-(α-Hydroxyethyl)toluene decomposes by CH–OH bond fission in the CH(OH) group. The quantum yields are of the order of ∼10−3 for dissociation of p-ethyl- and p-(α-hydroxyethyl)toluene. For p-ethyltoluene, the dissociation rate of 4.0×107 s−1 is equal to the fluorescence decay rate of 4.0×107 s−1. For p-(α-hydroxyethyl)toluene, the dissociation rate of >1.0×109 s−1 is much faster than the fluorescence decay rate of 4.5×107 s−1. One-photon excitation is required for dissociation of p-ethyl- and p-(α-hydroxyethyl)toluene. A model is proposed to interpret the observations. For p-ethyltoluene, since the S1 [ππ*(benzene)] state does not correlate adiabatically to the σσ*(C–H) state, intersystem crossing proceeds to the T1 [ππ*(benzene)] state, which crosses to the σσ*(C–H) state, leading to CH–H bond fission. For p-(α-hydroxyethyl)toluene, the S1 [ππ*(benzene)] state crosses adiabatically to the np(O)σ*(C–O) state, allowing rapid CH–OH bond fission.

  ission。