tris(2-(dimethylamino)phenyl)methanol | 71371-47-6

• 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: tris(2-(dimethylamino)phenyl)methanol
• 英文别名: Hexamethyl-2.2'.2''-triamino-triphenylcarbinol；2.2'.2''-Tris-dimethylamino-triphenylcarbinol；Tris-(2-dimethylamino-phenyl)-methanol
• CAS: 71371-47-6
• 化学式: C₂₅H₃₁N₃O
• 分子量: 389.541
• InChiKey: YBMWPKRWXPDSLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.17
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  29.95
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  cobalt(II) chloride hexahydrate 、 tris(2-(dimethylamino)phenyl)methanol 以 甲醇 、 水 为溶剂， 以61%的产率得到tris(2-(dimethylammonio)phenyl)methanolate tetra-chlorocobaltate(II)
  参考文献：
  名称：

  X-ray structure and conformational study of tris(2-(dimethylamino)phenyl)methanol salt derivatives: Roles of anions and hydrogen bond

  摘要：

  The tris(2-(dimethylamino)phenyl)methanol, a tertiary alcohol, can form stable salts with acids in water. X-ray crystallographic analysis reveals that the organic cation of the tetrachlorocobaltate salt, [(2-(Me)(2)N+H-C6H4)(3)C-O-](2+), was constructed by three zwitterionic hydrogen bonds which share a trifurcated oxygen anion center. The influences of the anions on the hydrogen-bond structure of the organic cation were studied by using H-1 NMR spectroscopy, as well as Merck Molecular Force Field (MMFF94) calculation and analysis. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2015.07.039
• 作为产物：
  描述：

  氯甲酸乙酯 、 ortho-lithio-N,N-dimethylaniline 以 乙醇 为溶剂， 以33%的产率得到tris(2-(dimethylamino)phenyl)methanol
  参考文献：
  名称：

  X-ray structure and conformational study of tris(2-(dimethylamino)phenyl)methanol: Roles of hydrogen bond in conformational conversions of molecules

  摘要：

  Tris(2-(dimethylamino)phenyl)methanol, (2-(Me)(2)N-C6H4)(3)COH, was synthesized and characterized by using NMR, EA and ESI-MS. Single crystal of the 2-syn/1-anti conformer of the tertiary alcohol was obtained and analyzed by X-ray diffraction. The variable-temperature H-1 NMR experiments reveal that, in solution, the tertiary alcohol is an equilibrium mixture of four conformers, all-syn, 2-syn/1-anti, 1-syn/2-anti and all-anti. The results show that hydrogen bond plays an important role in both intra- and inter-conformational conversions of molecules. The intra-conformational conversions within specific conformers are just helical changes. The inter-conformational conversions between conformers occurred via one-ring flip process. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2015.03.009

文献信息

• Baeyer, Justus Liebigs Annalen der Chemie, 1907, vol. 354, p. 198
  作者：Baeyer

  DOI：——

  日期：——