2-(2,3,4,5-tetramethylcyclopenta-1,3-dienyl)-4,6-di-tert-butylphenol | 1026054-25-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-(2,3,4,5-tetramethylcyclopenta-1,3-dienyl)-4,6-di-tert-butylphenol
• 英文别名: 2,4-Ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenol
• CAS: 1026054-25-0
• 化学式: C₂₃H₃₄O
• 分子量: 326.522
• InChiKey: PXWNUNULGCYLNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-(2,3,4,5-tetramethylcyclopenta-1,3-dienyl)-4,6-di-tert-butylphenol 、 四氯化钛 在 n-BuLi 作用下， 以 正己烷 为溶剂， 生成 [(2-(tetramethylcyclopentadienyl)-4,6-di-tert-butylphenol-2H)TiCl2]
  参考文献：
  名称：

  Constrained Geometry Tetramethylcyclopentadienyl-phenoxytitanium Dichlorides:  Template Synthesis, Structures, and Catalytic Properties for Ethylene Polymerization

  摘要：

  The synthesis of four new bidentate ligands, 2-(tetramethylcyclopentadienyl)-4,6-di-tert-butylphenol ((TCDBP)H-2, 5), 2-(tetramethylcyclopentadienyl)-6-tert-butylphenol ((TCBP)H2, 6), 2-(tetramethylcyclopentadienyl)-6-phenylphenol ((TCPP)H-2, 7), and 2-(tetramethylcyclopentadienyl)-6-methylphenol ((TCMP)H-2, 8), as well as their corresponding constrained geometry tetramethylcyclopentadienyl-phenoxytitanium dichlorides (TCDBP)TiCl2 (9), (TCBP)TiCl2 (10), (TCPP)TiCl2 (11), and (TCMP)TiCl2 (12) are described. A new method for the synthesis of complexes 9-12 was developed. Molecular structures of 9, 10, and 11 were determined by single-crystal X-ray diffraction. The Cp(cent)-Ti-O angles of 106.8degrees for 9, 107.1degrees for 10, and 107.3degrees for 11 reveal their sterically open features as catalyst precursors. When activated with (Bu3Al)-Bu-i and Ph3C+B(C6F5)(4)(-), complexes 9-12 exhibit reasonable catalytic activity for ethylene polymerization, producing polyethylenes with moderate molecular weights and melting points.

  DOI：

  10.1021/om0306022

文献信息

• Highly Efficient One-Step Direct Synthesis of Monocyclopentadienyltitanium Complexes
  作者：Yuetao Zhang、Ying Mu

  DOI：10.1021/om0508738

  日期：2006.1.1

  This report describes a highly efficient one-step synthetic strategy for monocyclopentadienyltitanium complexes by the direct reaction of TiCl4 with substituted cyclopentadienes, without adding any other reagents. This new synthetic method is particularly efficient for cyclopentadienes with a pendant group that can bond or coordinate to the Ti atom.

  该报告描述了单环戊二烯基钛配合物的高效一步合成策略，该方法通过使TiCl 4与取代的环戊二烯直接反应而无需添加任何其他试剂。对于具有可与Ti原子键合或配位的侧基的环戊二烯，这种新的合成方法特别有效。
• Catalyst for Olefin Polymerization Process for Producing Olefin Polymer, Olefin Copolymer, Novel Transition Metal Compound, and Process for Producing Transition Metal Compound
  申请人：Michiue Kenji

  公开号：US20070260026A1

  公开（公告）日：2007-11-08

  [Task] To provide a catalyst for olefin polymerization having an excellent olefin polymerization performance and capable of producing a polyolefin with excellent properties. [Construction] A catalyst for olefin polymerization comprising (A) a transition metal compound represented by the following general formula (1); and (B) at least one compound selected from the group consisting of (B-1) organometallic compound, (B-2) organoaluminum oxy compound and (B-3) compounds capable of reacting with the transition metal compound (A) to form an ion pair: (M is a transition metal atom selected from Groups 4 to 6 of the periodic table; the two of R 1 to R 4 , which are adjacent to each other, are combined to form a ring with the carbon atoms to which the two are bonded; groups of not forming a ring, R 5 to R 8 , and X are each an atom or a group selected from a hydrogen atom, a halogen atom, a hydrocarbon group, a halogenated hydrocarbon group, an oxygen-containing group, and a nitrogen-containing group; Q is —O—, —S—, —NR a —, or —PR b — (R a and R b are each a hydrogen atom or a hydrocarbon group); Y is a neutral ligand having an electron-donating group; m is a number satisfying the valence of M; and n is an integer of 0 to 3.).

  [任务] 提供一种具有优异的烯烃聚合性能并能够生产具有优异性能的聚烯烃的催化剂。 [构造] 一种烯烃聚合的催化剂，包括（A）由下列通式（1）表示的过渡金属化合物和（B）选自以下组合中的至少一种化合物（B-1）有机金属化合物，（B-2）有机铝氧化合物和（B-3）能够与过渡金属化合物（A）反应形成离子对的化合物： （M是周期表第4到第6族中选择的过渡金属原子；R1到R4中的两个相邻的基团与它们所连接的碳原子形成一个环；不形成环的基团R5到R8和X是选择自氢原子，卤素原子，烃基，卤代烃基，含氧基团和含氮基团的原子或基团；Q是—O—，—S—，—NRa—或—PRb—（Ra和Rb分别是氢原子或烃基）；Y是带有电子给体基团的中性配体；m是满足M的价的数字；n是0到3之间的整数。）
• Catalyst for olefin polymerization, process for producing olefin polymer, olefin copolymer, novel transition metal compound, and process for producing transition metal compound
  申请人：Michiue Kenji

  公开号：US20100267908A1

  公开（公告）日：2010-10-21

  [Task] To provide a catalyst for olefin polymerization having an excellent olefin polymerization performance and capable of producing a polyolefin with excellent properties. [Construction] A catalyst for olefin polymerization comprising (A) a transition metal compound represented by the following general formula (1); and (B) at least one compound selected from the group consisting of (B-1) organometallic compound, (B-2) organoaluminum oxy compound and (B-3) compounds capable of reacting with the transition metal compound (A) to form an ion pair: (M is a transition metal atom selected from Groups 4 to 6 of the periodic table; the two of R 1 to R 4 , which are adjacent to each other, are combined to form a ring with the carbon atoms to which the two are bonded; groups of not forming a ring, R 5 to R 8 , and X are each an atom or a group selected from a hydrogen atom, a halogen atom, a hydrocarbon group, a halogenated hydrocarbon group, an oxygen-containing group, and a nitrogen-containing group; Q is —O—, —S—, —NR a —, or —PR b — (R a and R b are each a hydrogen atom or a hydrocarbon group); Y is a neutral ligand having an electron-donating group; m is a number satisfying the valence of M; and n is an integer of 0 to 3.).

  [任务] 提供一种催化剂，具有优异的烯烃聚合性能，并能生产出具有优异性能的聚烯烃。[构成] 一种烯烃聚合催化剂，包括（A）由以下通式（1）表示的过渡金属化合物；以及（B）选自以下组中的至少一种化合物（B-1）有机金属化合物，（B-2）有机铝氧化合物和（B-3）能够与过渡金属化合物（A）反应形成离子对的化合物：（M是从周期表的第4到第6组选择的过渡金属原子；R1至R4中相邻的两个与它们结合的碳原子形成环；不形成环的基团R5至R8和X均为氢原子，卤素原子，碳氢基团，卤化碳氢基团，含氧基团和含氮基团中选择的原子或基团；Q为—O—，—S—，—NRa—或—PRb—（Ra和Rb均为氢原子或碳氢基团）；Y是具有电子给体基团的中性配体；m是满足M的价的数字；n是0到3的整数。
• CATALYSTS FOR OLEFIN POLYMERIZATION, PROCESS FOR PRODUCTION OF OLEFIN POLYMERS, OLEFIN COPOLYMERS, NOVEL TRANSITION METAL COMPOUNDS, AND PROCESS FOR PRODUCTION OF TRANSITION METAL COMPOUNDS
  申请人：Mitsui Chemicals, Inc.

  公开号：EP1788002A1

  公开（公告）日：2007-05-23

  [Task] To provide a catalyst for olefin polymerization having an excellent olefin polymerization performance and capable of producing a polyolefin with excellent properties. [Construction] A catalyst for olefin polymerization comprising(A) a transition metal compound represented by the following general formula (1); and (B) at least one compound selected from the group consisting of (B-1) organometallic compound, (B-2) organoaluminum oxy compound and (B-3) compounds capable of reacting with the transition metal compound (A) to form an ion pair: (M is a transition metal atom selected from Groups 4 to 6 of the periodic table; the two of R1 to R4, which are adjacent to each other, are combined to form a ring with the carbon atoms to which the two are bonded; groups of not forming a ring, R5 to R8, and X are each an atom or a group selected from a hydrogen atom, a halogen atom, a hydrocarbon group, a halogenated hydrocarbon group, an oxygen-containing group, and a nitrogen-containing group; Q is -O-, -S-, -NRa-, or -PRb- (Ra and Rb are each a hydrogen atom or a hydrocarbon group); Y is a neutral ligand having an electron-donating group; m is a number satisfying the valence of M; and n is an integer of 0 to 3.).

  [任务]提供一种烯烃聚合催化剂，该催化剂具有优异的烯烃聚合性能，并能生产出性能优异的聚烯烃。 [结构]一种用于烯烃聚合的催化剂，包括（A）由以下通式（1）表示的过渡金属化合物；和（B）至少一种选自（B-1）有机金属化合物、（B-2）有机铝氧化合物和（B-3）能与过渡金属化合物（A）反应形成离子对的化合物组成的组的化合物： (M是选自元素周期表第 4 至第 6 族的过渡金属原子；R1 至 R4 中相邻的两个结合在一起，与二者结合的碳原子形成环；不形成环的基团 R5 至 R8 和 X 各是一个原子或一个选自氢原子、卤素原子、烃基、卤代烃基、含氧基和含氮基的基团；Q是-O-、-S-、-NRa-或-PRb-（Ra和Rb各自是氢原子或烃基团）；Y是具有电子供体的中性配体；m是满足M的价数；n是0至3的整数。).