2-[(2-Hydroxy-5-methylphenyl)-(4-methylphenyl)methyl]-4-methylphenol | 54764-88-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: 2-[(2-Hydroxy-5-methylphenyl)-(4-methylphenyl)methyl]-4-methylphenol
• CAS: 54764-88-4
• 化学式: C₂₂H₂₂O₂
• 分子量: 318.415
• InChiKey: PXHZDHUUZACNLS-UHFFFAOYSA-N

物化性质

• 沸点：
  479.0±40.0 °C(Predicted)
• 密度：
  1.143±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-[(2-Hydroxy-5-methylphenyl)-(4-methylphenyl)methyl]-4-methylphenol 在 sodium hydroxide 作用下， 以 水 、 xylene 为溶剂， 反应 120.0h， 生成 17-Tert-butyl-5,11,23,29-tetramethyl-2-(4-methylphenyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene-31,32,33,34,35-pentol
  参考文献：
  名称：

  Biali, Silvio E.; Bohmer, Volker; Columbus, Ishay, Journal of the Chemical Society. Perkin transactions II, 1998, # 10, p. 2261 - 2270

  摘要：

  DOI：

文献信息

• SYNTHESIS AND CONFORMATIONAL ANALYSIS OF 16<i>H</i>-DINAPHTHO AND 12 <i>H</i>-DIBENZO [<i>D,G</i>][1,3,2]DIOXASILOCINE
  作者：Parviz Rashidi-Ranjbar、Ahmad Khoramabadi-zad、Mahmood Roohi

  DOI：10.1080/10426500008043664

  日期：2000.4.1

  The conformation of the heterocyclic eight-membered ring in 16H-dinaphtho and 12H-dibenzo [d,g][1,3,2]dioxasilocine was investigated in solution by H-1 NMR spectroscopy. The barrier to ring inversion in the 16H-dinaphtho compound 3a was found to be 8.6 +/- 0.2 Kcal/mol and for the 12 H-dibenzo compound 4a, 8 +/- 0.2 Kcal/mol. Molecular mechanics calculations show three energy minima conformations for both compounds, boat chair(BC), twist boat(TB) and twist boat boat(TBB). Twist boat form is estimated to be the global minimum for the dibenzo compounds while TBB is the global conformation of the dinaphtho compounds. The result of molecular mechanics calculations are supported by analysis of the H-1-NMR spectra.
• Biali, Silvio E.; Bohmer, Volker; Columbus, Ishay, Journal of the Chemical Society. Perkin transactions II, 1998, # 10, p. 2261 - 2270
  作者：Biali, Silvio E.、Bohmer, Volker、Columbus, Ishay、Ferguson, George、Gruttner, Cordula、et al.

  DOI：——

  日期：——