13C-p-xylene | 117880-01-0

• 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: 13C-p-xylene
• 英文别名: -p-xylene；<1-(13)C>methyl-4-methylbenzene；p-Xylol-α-¹³C；1,4-[¹³C₁]dimethyl-benzene；1-methyl-4-[¹³C]methyl-benzene；1-Methyl-4-[¹³C]methyl-benzol；1-methyl-4-(113C)methylbenzene
• CAS: 117880-01-0
• 化学式: C₈H₁₀
• 分子量: 107.156
• InChiKey: URLKBWYHVLBVBO-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 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：

  碘甲烷-13C 、 甲基苯锂 在 乙醚 作用下， 生成 13C-p-xylene
  参考文献：
  名称：

  气相中的有机离子。六。电子冲击下对二甲苯的解离

  摘要：

  DOI：

  10.1021/j150559a002

文献信息

• Thermal isomerization of benzocyclobutene
  作者：Orville L. Chapman、Uh Po Eric Tsou、Jeffery W. Johnson

  DOI：10.1021/ja00236a038

  日期：1987.1
• Mechanism of the thermal isomerization of benzocyclobutene to styrene
  作者：Orville L. Chapman、Uh Po Eric Tsou

  DOI：10.1021/ja00337a056

  日期：1984.12
• 13C labelling study of the interconversion of ethylbenzene, 7-methylcycloheptatriene andp-xylene ions
  作者：Jürgen Grotemeyer、Hans-Fr. Grützmacher

  DOI：10.1002/oms.1210170802

  日期：1982.8

  AbstractThe isomerization of the molecular ions of ethylbenzene, 7‐methylcycloheptatriene and p‐xylene by skeletal rearrangement prior to the formation of [C7H7]+ ions has been investigated by using 13C labelled compounds. The results obtained for ions generated by 70 eV and 12 eV electron impact, and fragmenting in the ion source, the 1st field free region and the 2nd field free region, respectively, are compared with those obtained from D labelled derivatives. It is shown that at long reaction times metastable p‐xylene ions lose a methyl radical after scrambling of all C atoms and H atoms, while the unstable molecular ions in the ion source react by specific loss of one of the methyl substituents. Both unstable and metastable ethylbenzene ions fragment by two competing mechanisms, one corresponding to specific loss of the terminal methyl group, and the other involving scrambling of all C and H atoms. These results are discussed by use of a dynamic model developed for the mutual interconversion and fragmentation of the molecular ions of ethylbenzene, methylcyclo‐heptatriene and p‐xylene. The experimental results can be explained by an equilibrium between metastable methylcycloheptatriene ions and p‐xylene ions with sufficient energy for skeletal rearrangement, while about 40% of the metastable ethylbenzene ions fragment after rearrangement to methylcycloheptatriene ions and about 60% of the ethylbenzene ions rearrange further to xylene ions before fragmentation. Metastable methylcycloheptatriene ions, mainly lose a methyl group without a skeletal rearrangement, however, because the rearranged ions are kinetically trapped as ‘stable’ xylene ions or ethylbenzene ions.
• Organic Ions in the Gas Phase. VI. The Dissociation of p-Xylene under Electron Impact
  作者：Seymour Meyerson、Paul N. Rylander

  DOI：10.1021/j150559a002

  日期：1958.1