| 477699-17-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• CAS: 477699-17-5
• 化学式: C₁₇H₁₆O
• 分子量: 239.28
• InChiKey: MYIALSLKNBHUMA-YWMYPWGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.39
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 [C₅H₅NH][ClCrO₃] 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以61%的产率得到H₃C₁₄H₃⁽¹³⁾C₃OH₈
  参考文献：
  名称：

  Structural Isomers of Aryl-Substituted η³-Propargyl Complexes:  η²-1-Metalla(methylene)cyclopropene and η³-Benzyl Complexes

  摘要：

  Hydride abstraction from C5Me5(CO)(2)Re(eta(2)-PhCequivalent toCCH(2)Ph) (1) gave a 3:1 mixture of eta(3)-propargyl complex [C5Me5(CO)(2)Re(eta(3)-PhCH-Cequivalent toCPh)][BF4] (5) and eta(2)-1 -metalla(methylene)cyclopropene complex [C5Me5(CO)(2)Re(eta(2)-PhC-C=CHPh)][BF4] (6). Observation of the eta(2)-isomer requires 1,3-diaryl substitution and is favored by electron-donating substituents on the C-3-aryl ring. Interconversion of eta(3)-propargyl and eta(2)-1-metalla(methylene)cyclopropene complexes is very rapid and results in coalescence of Cp-* H-1 NMR resonances at about -50 degreesC. Protonation of the alkynyl carbene complex C5Me5(CO)(2)Re=C(Ph)Cequivalent toCPh (22) gave a third isomer, the eta(3)-benzyl complex {C5Me5(CO)(2)Re[eta(3)(alpha,1,2)-endo,syn-C6H5CH(Cequivalent toCC(6)H(5))]}-[BF4] (23) along with small amounts of the isomeric complexes 5 and 6. While 5 and 6 are in rapid equilibrium, there is no equilibration of the eta(3)-benzyl isomer 23 with 5 and 6.

  DOI：

  10.1021/ja020439m
• 作为产物：
  描述：

  p-methyl<α-13C> benzyl alcohol 在 正丁基锂 、 [C₅H₅NH][ClCrO₃] 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 49.33h， 生成
  参考文献：
  名称：

  Structural Isomers of Aryl-Substituted η³-Propargyl Complexes:  η²-1-Metalla(methylene)cyclopropene and η³-Benzyl Complexes

  摘要：

  Hydride abstraction from C5Me5(CO)(2)Re(eta(2)-PhCequivalent toCCH(2)Ph) (1) gave a 3:1 mixture of eta(3)-propargyl complex [C5Me5(CO)(2)Re(eta(3)-PhCH-Cequivalent toCPh)][BF4] (5) and eta(2)-1 -metalla(methylene)cyclopropene complex [C5Me5(CO)(2)Re(eta(2)-PhC-C=CHPh)][BF4] (6). Observation of the eta(2)-isomer requires 1,3-diaryl substitution and is favored by electron-donating substituents on the C-3-aryl ring. Interconversion of eta(3)-propargyl and eta(2)-1-metalla(methylene)cyclopropene complexes is very rapid and results in coalescence of Cp-* H-1 NMR resonances at about -50 degreesC. Protonation of the alkynyl carbene complex C5Me5(CO)(2)Re=C(Ph)Cequivalent toCPh (22) gave a third isomer, the eta(3)-benzyl complex {C5Me5(CO)(2)Re[eta(3)(alpha,1,2)-endo,syn-C6H5CH(Cequivalent toCC(6)H(5))]}-[BF4] (23) along with small amounts of the isomeric complexes 5 and 6. While 5 and 6 are in rapid equilibrium, there is no equilibration of the eta(3)-benzyl isomer 23 with 5 and 6.

  DOI：

  10.1021/ja020439m