2-{[bis(2-hydroxyethyl)amino]methyl}-4,6-dimethylphenol | 39686-70-9

• 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: 2-{[bis(2-hydroxyethyl)amino]methyl}-4,6-dimethylphenol
• 英文别名: (2-hydroxy-3,5-dimethylbenzl)diethanolamine；N(CH2(2,4-di-Me2C6H2OH))(CH2CH2OH)2；(OH-2,4-Me2C6H2-6-CH2)N(CH2CH2OH)2；2-[[Bis(2-hydroxyethyl)amino]methyl]-4,6-dimethylphenol
• CAS: 39686-70-9
• 化学式: C₁₃H₂₁NO₃
• 分子量: 239.315
• InChiKey: FZOSFWYUYWFFEW-UHFFFAOYSA-N

物化性质

• 沸点：
  414.3±40.0 °C(Predicted)
• 密度：
  1.167±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  63.9
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-{[bis(2-hydroxyethyl)amino]methyl}-4,6-dimethylphenol 在 硼酸三甲酯 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以96%的产率得到4,6-Dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene
  参考文献：
  名称：

  具有所有六元环或具有两种不同环尺寸的硼氢化硼烷：合成，表征和X射线晶体结构

  摘要：

  摘要新型的硼烷素B [（Oo-ArCH2）3-nN（CH2CH2O）n]（Ar = 2,4-di-MeC6H2; n = 0，1; n = 1，2; n = 2，3）具有以下特征通过B（OMe）3与一系列四齿配体如（HO-o- ArCH2）3-nN（CH2CHOH）n（Ar = 2,4-di-MeC6H2; n = 0，L1H3; n = 1，L2H3; n = 2，L3H3）。通过溶液1H，13C {1H}和11B NMR对化合物1-3进行了表征，并通过单晶X射线衍射确定了化合物1和3的晶体结构。化合物1和3是第一个在结构上表征的硼烷烃衍生物，分别在atrane笼中带有所有六元环和混合环系统。特别是1的分子结构表明其跨环NB键长度为1。

  DOI：

  10.1016/j.ica.2011.08.027

文献信息

• Synthesis, characterization, and polymerization activity of (pentamethylcyclopentadienyl)titanatranes containing {(O-2,4-Me2C6H2-6-CH2)nN(CH2CH2O)3−n}3− (n=0–2) or {N(C6H4-2-O)3}3−
  作者：Junseong Lee、Younjin Hong、Jeong Hee Kim、So Han Kim、Youngkyu Do、Young Kook Shin、Youngjo Kim

  DOI：10.1016/j.jorganchem.2008.09.015

  日期：2008.12

  (Pentamethylcyclopentadienyl)titanatranes, Cp*Ti(O-2,4-Me2C6H2-6-CH2)(n)N(CH2CH2O)(3-n)} (n = 0, 1; n = 1, 2; n = 2, 3), featuring three five-membered chelating rings (1) to two six-membered chelating rings (3) in a stepwise fashion through 2 were synthesized from the corresponding tri-hydroxy chelating ligands 1L-3L, respectively, using Cp*TiCl3 and triethylamine. Cp*Ti(O-2-C6H4)(3)N} (4) having three five-membered chelating rings from fully deprotonated N(C6H4-2-OH)(3) (4L) was also synthesized. Xray analysis shows that 2 and 4 have slightly distorted trigonal bipyramidal geometry around Ti. These compounds exhibited good catalytic activity for the syndiospecific polymerization of styrene in the presence of MAO at various polymerization conditions. (C) 2008 Elsevier B. V. All rights reserved.
• Novel Titanatranes with Different Ring Sizes:  Syntheses, Structures, and Lactide Polymerization Catalytic Capabilities
  作者：Youngjo Kim、John G. Verkade

  DOI：10.1021/om0110686

  日期：2002.6.1

  The new titanatranes ArOTioO(o-Ar'CH2)(3-x)N(CH2CH2O)(x) (AY = 2,6-di-i-Pr-phenoxy; Ar' = 2,4-di-MeC6H2; x = 0, 5; x = 1, 6; x = 2, 7; x = 3, 8) featuring three six-membered chelating rings (5) to three five-membered chelating rings (8) in a stepwise fashion through 6 and 7 were synthesized from the corresponding trihydroxy chelating ligands 1-4, respectively, using an equimolar mixture of Ti(O-i-Pr)(4) and 2,6-di-i-Pr-phenol. The molecular structures of 5 and 6, determined by X-ray means, revealed that in both of these complexes the transannular N-Ti bond lengths [2.305(2) Angstrom, 5; 2.287(4) Angstrom, 6] are at the short end of the range for titanatranes possessing three five-membered rings. These compounds show good catalytic activity for the bulk homopolymerization of l- and rac-lactide at 130 degreesC.
• Boratranes with all six-membered rings or with two different ring sizes: Synthesis, characterization, and X-ray crystal structures
  作者：Da Jung Kim、Younjin Hong、So Han Kim、Kang Mun Lee、Sang-deok Mun、Sungwoo Yoon、Junseong Lee、Youngkyu Do、Youngjo Kim

  DOI：10.1016/j.ica.2011.08.027

  日期：2011.11

  characterized by solution 1H, 13C1H} and, 11B NMR and the crystal structures of 1 and 3 have been determined by single crystal X-ray diffraction. Compounds 1 and 3 are the first structurally characterized boratrane derivatives bearing all six-membered rings and mixed ring systems in the atrane cage, respectively. Especially, the molecular structures of 1 revealed that its transannular N–B bond length of

  摘要新型的硼烷素B [（Oo-ArCH2）3-nN（CH2CH2O）n]（Ar = 2,4-di-MeC6H2; n = 0，1; n = 1，2; n = 2，3）具有以下特征通过B（OMe）3与一系列四齿配体如（HO-o- ArCH2）3-nN（CH2CHOH）n（Ar = 2,4-di-MeC6H2; n = 0，L1H3; n = 1，L2H3; n = 2，L3H3）。通过溶液1H，13C 1H}和11B NMR对化合物1-3进行了表征，并通过单晶X射线衍射确定了化合物1和3的晶体结构。化合物1和3是第一个在结构上表征的硼烷烃衍生物，分别在atrane笼中带有所有六元环和混合环系统。特别是1的分子结构表明其跨环NB键长度为1。