2-(bis(3,5-di-tert-butyl-2-hydroxyphenyl)methyl)phenyl-4-methyl benzenesulfonate | 1204302-26-0

• 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-(bis(3,5-di-tert-butyl-2-hydroxyphenyl)methyl)phenyl-4-methyl benzenesulfonate
• 英文别名: 2-(bis(3,5-di-tert-butyl-2-hydroxyphenyl)methyl)phenyl 4-methylbenzenesulfonate；[2-[Bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl] 4-methylbenzenesulfonate；[2-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl] 4-methylbenzenesulfonate
• CAS: 1204302-26-0
• 化学式: C₄₂H₅₄O₅S
• 分子量: 670.954
• InChiKey: KFULSZIMDBFDIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  48
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  92.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  titanium(IV) isopropylate 、 2-(bis(3,5-di-tert-butyl-2-hydroxyphenyl)methyl)phenyl-4-methyl benzenesulfonate 、 二丁基镁 以 tetrahydrofuran 、 heptane 为溶剂， 以29%的产率得到[(2-(bis(3,5-di-tert-butyl-2-hydroxyphenyl)methyl)phenyl-4-methyl benzenesulfonate(-2H))Ti(μ2-O-i-Pr)2Mg(O-i-Pr)2]
  参考文献：
  名称：

  Synthesis and Structural Studies of Heterobimetallic Alkoxide Complexes Supported by Bis(phenolate) Ligands: Efficient Catalysts for Ring-Opening Polymerization of l-Lactide

  摘要：

  A series of heterobimetallic titanium(IV) complexes [LTi(O(i)Pr)(mu-O(i)Pr)(2)Li(THF)(2)], [LTi(O(i)Pr)(mu-O(i)Pr)(2)Na(THF)(2)], [LTi(mu-O(i)Pr)(2)Zn(O(i)Pr)(2)], and [LTi(mu-O(i)Pr)(2)Mg(O(i)Pr)(2)] (where L = bidentate bisphenol ligands) have been synthesized and characterized including a structural determination of [L(1)Ti(mu(2)-O(i)Pr)(2)(O(i)Pr)Li(THF)(2)] (1a). These complexes were investigated for their utility in the ring-opening polymerization (ROP) of l-lactide (LA). Polymerization activities have been shown to correlate with the electronic properties of the substituent within the bisphenol ligand. In contrast to monometallic titanium initiator 1e, all the heterobimetallic titanium initiators (Ti-Li, Ti-Na, Ti-Zn, and Ti-Mg) show enhanced catalytic activity toward ring-opening polymerization (ROP) of l-LA. In addition, the use of electron-donating methoxy or methylphenylsulfonyl functional ligands reveals the highest activity. The bisphenol bimetallic complexes give rise to controlled ring-opening polymerization, as shown by the linear relationship between the percentage conversion and the number-average molecular weight. The polymerization kinetics using 2c as an initiator were also studied, and the experimental results indicate that the reaction rate is first-order with respect to both monomer and catalyst concentration with a polymerization rate constant, k = 81.64 M(-1) min(-1).

  DOI：

  10.1021/ic901938e
• 作为产物：
  描述：

  2,4-二叔丁基苯酚 、 2-formylphenyl tosylate 在 苯磺酸 作用下， 以 甲苯 为溶剂， 反应 12.0h， 以70%的产率得到2-(bis(3,5-di-tert-butyl-2-hydroxyphenyl)methyl)phenyl-4-methyl benzenesulfonate
  参考文献：
  名称：

  Synthesis and Structural Studies of Heterobimetallic Alkoxide Complexes Supported by Bis(phenolate) Ligands: Efficient Catalysts for Ring-Opening Polymerization of l-Lactide

  摘要：

  A series of heterobimetallic titanium(IV) complexes [LTi(O(i)Pr)(mu-O(i)Pr)(2)Li(THF)(2)], [LTi(O(i)Pr)(mu-O(i)Pr)(2)Na(THF)(2)], [LTi(mu-O(i)Pr)(2)Zn(O(i)Pr)(2)], and [LTi(mu-O(i)Pr)(2)Mg(O(i)Pr)(2)] (where L = bidentate bisphenol ligands) have been synthesized and characterized including a structural determination of [L(1)Ti(mu(2)-O(i)Pr)(2)(O(i)Pr)Li(THF)(2)] (1a). These complexes were investigated for their utility in the ring-opening polymerization (ROP) of l-lactide (LA). Polymerization activities have been shown to correlate with the electronic properties of the substituent within the bisphenol ligand. In contrast to monometallic titanium initiator 1e, all the heterobimetallic titanium initiators (Ti-Li, Ti-Na, Ti-Zn, and Ti-Mg) show enhanced catalytic activity toward ring-opening polymerization (ROP) of l-LA. In addition, the use of electron-donating methoxy or methylphenylsulfonyl functional ligands reveals the highest activity. The bisphenol bimetallic complexes give rise to controlled ring-opening polymerization, as shown by the linear relationship between the percentage conversion and the number-average molecular weight. The polymerization kinetics using 2c as an initiator were also studied, and the experimental results indicate that the reaction rate is first-order with respect to both monomer and catalyst concentration with a polymerization rate constant, k = 81.64 M(-1) min(-1).

  DOI：

  10.1021/ic901938e

文献信息

• Synthesis and Structural Studies of Heterobimetallic Alkoxide Complexes Supported by Bis(phenolate) Ligands: Efficient Catalysts for Ring-Opening Polymerization of <scp>l</scp>-Lactide
  作者：Hsuan-Ying Chen、Mei-Yu Liu、Alekha Kumar Sutar、Chu-Chieh Lin

  DOI：10.1021/ic901938e

  日期：2010.1.18

  A series of heterobimetallic titanium(IV) complexes [LTi(O(i)Pr)(mu-O(i)Pr)(2)Li(THF)(2)], [LTi(O(i)Pr)(mu-O(i)Pr)(2)Na(THF)(2)], [LTi(mu-O(i)Pr)(2)Zn(O(i)Pr)(2)], and [LTi(mu-O(i)Pr)(2)Mg(O(i)Pr)(2)] (where L = bidentate bisphenol ligands) have been synthesized and characterized including a structural determination of [L(1)Ti(mu(2)-O(i)Pr)(2)(O(i)Pr)Li(THF)(2)] (1a). These complexes were investigated for their utility in the ring-opening polymerization (ROP) of l-lactide (LA). Polymerization activities have been shown to correlate with the electronic properties of the substituent within the bisphenol ligand. In contrast to monometallic titanium initiator 1e, all the heterobimetallic titanium initiators (Ti-Li, Ti-Na, Ti-Zn, and Ti-Mg) show enhanced catalytic activity toward ring-opening polymerization (ROP) of l-LA. In addition, the use of electron-donating methoxy or methylphenylsulfonyl functional ligands reveals the highest activity. The bisphenol bimetallic complexes give rise to controlled ring-opening polymerization, as shown by the linear relationship between the percentage conversion and the number-average molecular weight. The polymerization kinetics using 2c as an initiator were also studied, and the experimental results indicate that the reaction rate is first-order with respect to both monomer and catalyst concentration with a polymerization rate constant, k = 81.64 M(-1) min(-1).