2-苯基-乙基 | 17203-53-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-苯基-乙基
• 英文名称: phenethyl
• 英文别名: Phenaethyl；β-phenylethyl radical；phenethyl radical；phenylethyl radical；2-(phenyl)ethyl radical；Ethyl, 2-phenyl-
• CAS: 17203-53-1
• 化学式: C₈H₉
• 分子量: 105.159
• InChiKey: KRTGJZMJJVEKRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  2-苯基-乙基 生成 苯乙烯
  参考文献：
  名称：

  Homolytic Bond Dissociation Enthalpies of the C−H Bonds Adjacent to Radical Centers

  摘要：

  Homolytic bond dissociation enthalpies (BDEs) at 0 and 298 K of the C-H bonds adjacent to various radical centers have been obtained from ab initio CBS-4 (complete basis set) model calculations and experimental data available in the literature. The BDEs of the C-H bonds adjacent to the radical centers derived from 11 saturated hydrocarbons were found to be 33.5 +/- 3 kcal/mol at 298 K. The BDEs of the C-H bonds adjacent to nine allylic and benzylic radical centers were found to be 48 +/- 3 kcal/mol at 298 K, but the benzylic C-H BDE of the PhCH2CH2. radical was found to be only 29.7 and 30.5 kcal/mol at 0 and 298 K, respectively. The BDEs of the vinylic C-H bonds adjacent to four vinylic radical centers were found to be 35.5 +/- 3.5 kcal/mol at 298 K. The BDEs of the vinylic C-H bonds adjacent to three allylic radical centers were found to be 56.5 +/- 3 kcal/mol at 298 K. These results suggest that the radical centers weaken the adjacent C-H bond strengths by about 50-70 kcal/mol. The calculated BDEs agree within +/-2 kcal/mol with most of the available experimental results. Isomerization enthalpies of butenes and pentenes have been obtained. Substituent effects on BDEs have also been examined.

  DOI：

  10.1021/jo971768d
• 作为产物：
  描述：

  3-苯基丙酸 在 dipotassium peroxodisulfate 、 叔丁醇 作用下， 以 水 为溶剂， 生成 2-苯基-乙基
  参考文献：
  名称：

  McAskill, Noel A.; Sangster, David F., Australian Journal of Chemistry, 1981, vol. 34, # 4, p. 721 - 726

  摘要：

  DOI：

文献信息

• Lewis; Cramer; Bly, Journal of the American Chemical Society, 1924, vol. 46, p. 2063
  作者：Lewis、Cramer、Bly

  DOI：——

  日期：——
• Gilbert, Bruce C.; Scarratt, Cathryn J.; Thomas, C. Barry, Journal of the Chemical Society. Perkin transactions II, 1987, p. 371 - 380
  作者：Gilbert, Bruce C.、Scarratt, Cathryn J.、Thomas, C. Barry、Young, John

  DOI：——

  日期：——
• Kinetic spectrophotometric study of the reaction of the diphenylaminyl radical with ethylbenzene
  作者：V. T. Varlamov、E. T. Denisov

  DOI：10.1007/bf00960113

  日期：1987.8
• Studies on the spiro[2.5]octadienyl radical and the 2-phenylethyl rearrangement
  作者：A. Effio、D. Griller、K. U. Ingold、J. C. Scaiano、S. J. Sheng

  DOI：10.1021/ja00539a015

  日期：1980.9
• Rearrangement of the 2-Phenylethyl Free Radical
  作者：Lynn H. Slaugh

  DOI：10.1021/ja01518a061

  日期：1959.5