4-bromo-5-methoxy-2,6-dimethyl-1-indanone | 952516-27-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 4-bromo-5-methoxy-2,6-dimethyl-1-indanone
• 英文别名: 4-bromo-5-methoxy-2,6-dimethyl-2,3-dihydroinden-1-one
• CAS: 952516-27-7
• 化学式: C₁₂H₁₃BrO₂
• 分子量: 269.138
• InChiKey: ZLPXTVSIIGKULV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-bromo-5-methoxy-2,6-dimethyl-1-indanone 在 lithium aluminium tetrahydride 、 正丁基锂 、 palladium diacetate 、 potassium carbonate 、 对甲苯磺酸 、 三苯基膦 作用下， 以 乙二醇二甲醚 、 乙醚 、 正己烷 、 水 、 苯 为溶剂， 反应 6.17h， 生成 bis-(6-(4-tert-butylphenyl)-5-methoxy-2,4-dimethyl-1H-inden-1-yl)dimethylsilane
  参考文献：
  名称：

  5-Methoxy-Substituted Zirconium Bis-indenyl ansa-Complexes: Synthesis, Structure, and Catalytic Activity in the Polymerization and Copolymerization of Alkenes

  摘要：

  A number of 2-methyl-4-aryl-5-methoxy-6-alkylindenes and C-2-symmetric Me2Si-bridged ansa-zirconocenes based on them were synthesized. Zirconocenes were obtained by means of highly effective and scalable racemo-selective synthetic approach based on the use of a Zr tert-butyl amide complex. The structure of mu-(bis-[eta(5)-6-tert-butyl-5-methoxy-2-methyl-4-tert-butylphenyl-H-1-inden-1-yl]-dimethylsilanediyl)dichlorozirconium(IV) (14) has been established with X-ray analysis. The introduction of a methoxy group into the indenyl fragment of zirconocene significantly improved its catalytic performance (i.e., its activity, stereoselectivity, molecular mass potential, and thermal stability) in the polymerization and copolymerization of propylene in comparison with the benchmark Spaleck-zirconocene. The role of the methoxy group is proposed to stabilize the cationic catalytic intermediates, which was confirmed using DFT calculations.

  DOI：

  10.1021/om300160v
• 作为产物：
  描述：

  5-methoxy-2,6-dimethyl-1-indanone 在 四丁基溴化铵 溴 、 sodium acetate 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 40.0h， 以78.4%的产率得到4-bromo-5-methoxy-2,6-dimethyl-1-indanone
  参考文献：
  名称：

  WO2007/116034

  摘要：

  公开号：

文献信息

• [EN] CATALYSTS<br/>[FR] CATALYSEURS
  申请人：BOREALIS AG

  公开号：WO2014096164A1

  公开（公告）日：2014-06-26

  An asymmetric complex of formula (I) wherein M is zirconium or hafnium; each X is a sigma ligand; L is a divalent bridge selected from -R'2C-, -R'2C-CR'2-, -R'2Si-, -R'2Si-SiR'2-, -R'2Ge-, wherein each R' is independently a hydrogen atom, C1-C20-alkyl, tri(C1-C20-alkyl)silyl, C6-C20-aryl, C7-C20-arylalkyl or C7-C20-alkylaryl; R2 and R2' are each independently a C1-C20 hydrocarbyl radical; R5' is a C1-20 hydrocarbyl group; R5 is hydrogen, or a C1-20 hydrocarbyl group; R6 is a non tertiary C1-10 alkyl group or C6-10-aryl group or C7-10 arylalkyl group or ZR3; R6' is a tertiary C4-20 alkyl group; Z is O or S; R3 is a C1-20 hydrocarbyl group optionally substituted with halo; Ar is an aryl or heteroaryl group having up to 20 carbon atoms optionally substituted by one or more groups R1; Ar' is an aryl or heteroaryl group having up to 20 carbon atoms optionally substituted by one or more groups R1; each R1 is a C1-20 hydrocarbyl group or two R1 groups on adjacent carbon atoms taken together can form a fused 5 or 6 membered ring with the Ar group, said ring being itself optionally substituted with one or more groups R4; and each R4 is a C1-20 hydrocarbyl group.

  一种公式(I)的不对称配合物，其中M为锆或铪；每个X为σ配体；L为从-R'2C-，-R'2C-CR'2-，-R'2Si-，-R'2Si-SiR'2-，-R'2Ge-中选择的二价桥，其中每个R'独立地为氢原子，C1-C20-烷基，三(C1-C20-烷基)硅基，C6-C20-芳基，C7-C20-芳基烷基或C7-C20-烷基芳基；R2和R2'各自独立为C1-C20烃基基团；R5'为C1-20烃基基团；R5为氢，或C1-20烃基基团；R6为非三级C1-10烷基基团或C6-10-芳基基团或C7-10芳基烷基基团或ZR3；R6'为三级C4-20烷基基团；Z为O或S；R3为C1-20烃基基团，可选择地被卤素取代；Ar为最多含有20个碳原子的芳基或杂芳基团，可选择地被一个或多个R1基团取代；Ar'为最多含有20个碳原子的芳基或杂芳基团，可选择地被一个或多个R1基团取代；每个R1为C1-20烃基基团，或相邻碳原子上的两个R1基团可以共同形成与Ar基团结合的融合的5或6元环，该环本身可选择地被一个或多个R4基团取代；每个R4为C1-20烃基基团。
• New catalyst system for producing polyethylene copolymers in a high temperature solution polymerization process
  申请人：Borealis AG

  公开号：EP2933275A1

  公开（公告）日：2015-10-21

  Catalyst system for producing ethylene copolymers in a high temperature solution process, the catalyst system comprising (i) a metallocene complex of formula (I) wherein M is Hf or Zr X is a sigma ligand L is a bridge of the formula -SiR72-, wherein each R7 is independently a C1-C20-hydrocarbyl, tri(C1-C20-alkyl)silyl, C6-C20-aryl, C7-C20-arylalkyl or C7-C20-alkylaryl R1 and R1' are the same or can be different and can be a linear or branched C1-C6-alkyl group n is 0, 1 or 2 R2 and R2' are the same or can be different and are a CH2-R8 group, with R8 being H or linear or branched C1-C6-alkyl group R5 and R5' are the same or are different and can be a linear or branched C1-C6-alkyl group or a OR group, wherein R is a C1-C6-alkyl group R6 and R6' are the same or are different and can be a C(R9)3 group, with R9 being the same or different and R9 can be H or a linear or branched C1-C6-alkyl group or R5 and R6 and/or R5' and R6' taken together form an unsubstituted 4-7 membered ring condensed to the benzene ring of the indenyl moiety, with the proviso that if R5 and R6 as well as R5' and R6' taken together form an unsubstituted 5 membered ring condensed to the benzene ring of the indenyl moiety then R2 and R2' are not a CH3 group (ii) an aluminoxane cocatalyst and (iii) optionally a boron containing cocatalyst

  在高温溶液过程中生产乙烯共聚物的催化剂系统，该催化剂系统包括（i）式(I)的金属环烯复合物，其中M为Hf或Zr，X为一个σ配体，L为式-SiR7 2-的桥，其中每个R7独立地是C1-C20-烃基，三(C1-C20-烷基)硅基，C6-C20-芳基，C7-C20-芳基烷基或C7-C20-烷基芳基，R1和R1'相同或不同，可以是线性或支链的C1-C6-烷基，n为0、1或2，R2和R2'相同或不同，是一个CH2-R8基团，其中R8为H或线性或支链的C1-C6-烷基，R5和R5'相同或不同，可以是线性或支链的C1-C6-烷基或OR基团，其中R是C1-C6-烷基，R6和R6'相同或不同，可以是一个C(R9)3基团，其中R9相同或不同，R9可以是H或线性或支链的C1-C6-烷基，或者R5和R6和/或R5'和R6'结合形成一个未取代的4-7环成环到茚基的苯环，但如果R5和R6以及R5'和R6'结合形成一个未取代的5环成环到茚基的苯环，则R2和R2'不是CH3基团，（ii）一种氧化铝烷辅助催化剂和（iii）可选的含硼辅助催化剂。
• Metallocene Compounds
  申请人：Resconi Luigi

  公开号：US20090275712A1

  公开（公告）日：2009-11-05

  A bridged metallocene compound of formula (I) wherein: M is a transition metal; X, is a hydrogen atom, a halogen atom, or a hydrocarbon group optionally containing heteroatoms; L is a divalent bridging group; R 1 is a linear C 1 -C 40 hydrocarbon radical optionally containing heteroatoms; T 1 and T 4 are a oxygen, sulfur atom or a C(R 18 ) 3 group; wherein R 18 , are hydrogen atoms or a C 1 -C 40 hydrocarbon radical; T 3 and T 4 are C 1 -C 40 hydrocarbon radicals; R 4 is a hydrogen atom or a C 1 -C 40 hydrocarbon radical; W is an aromatic 5 or 6 membered ring.

  化学式（I）的桥联金属茂化合物，其中： M是过渡金属； X是氢原子、卤素原子或含有杂原子的碳氢基团； L是二价桥联基团； R1是线性C1-C40碳氢基团，可选含有杂原子； T1和T4是氧、硫原子或C(R18)3基团，其中R18是氢原子或C1-C40碳氢基团； T3和T4是C1-C40碳氢基团； R4是氢原子或C1-C40碳氢基团； W是芳香性5或6元环。
• Metallocene compounds
  申请人：Basell Polyolifine GmbH

  公开号：US07834205B2

  公开（公告）日：2010-11-16

  A bridged metallocene compound of formula (I) wherein: M is a transition metal; X, is a hydrogen atom, a halogen atom, or a hydrocarbon group optionally containing heteroatoms; L is a divalent bridging group; R1 is a linear C1-C40 hydrocarbon radical optionally containing heteroatoms; T1 and T4 are a oxygen, sulfur atom or a C(R18)3 group; wherein R18, are hydrogen atoms or a C1-C40 hydrocarbon radical; T3 and T4 are C1-C40 hydrocarbon radicals; R4 is a hydrogen atom or a C1-C40 hydrocarbon radical; W is an aromatic 5 or 6 membered ring.

  式(I)的桥联金属茂化合物，其中：M是过渡金属；X是氢原子、卤素原子或含有杂原子的碳氢基团；L是二价桥接基团；R1是线性的C1-C40碳氢基团，可选含有杂原子；T1和T4是氧原子、硫原子或C(R18)3基团，其中R18是氢原子或C1-C40碳氢基团；T3和T4是C1-C40碳氢基团；R4是氢原子或C1-C40碳氢基团；W是芳香性的5或6元环。
• Improved catalyst system for producing polyethylene copolymers in a high temperature solution polymerization process
  申请人：Borealis AG

  公开号：EP2933276A1

  公开（公告）日：2015-10-21

  Catalyst system for producing ethylene copolymers in a high temperature solution process, the catalyst system comprising (i) a metallocene complex of formula (I) wherein M is Hf or Zr X is a sigma ligand, L is a bridge of the formula -SiR82-, wherein each R8 is independently a C1-C20-hydrocarbyl, tri(C1-C20-alkyl)silyl, C6-C20-aryl, C7-C20-arylalkyl or C7-C20-alkylaryl n is 0, 1 or 2 R1 and R1' are the same or can be different and can be a linear or branched C1-C6-alkyl group, R2 and R2' are the same or are different and are a CH2-R9 group, with R9 being H or linear or branched C1-C6-alkyl group R5 and R5' are the same or are different and can be H or a linear or branched C1-C6-alkyl group or a OR group, wherein R is a C1-C6-alkyl group R6 and R6' are the same or are different and can be H or a C(R10)3 group, with R10 being the same or different and R10 can be H or a linear or branched C1-C6-alkyl group or R5 and R6 and/or R5' and R6' taken together form an unsubstituted 4-7 membered ring condensed to the benzene ring of the indenyl moiety, and R7 and R7' can be the same or are different and can be H or a linear or branched C1-C6-alkyl group (ii) an aluminoxane cocatalyst and (iii) a boron containing cocatalyst

  在高温溶液工艺中生产乙烯共聚物的催化剂系统，该催化剂系统包括 (i) 式(I)的茂金属络合物 其中 M 是 Hf 或 Zr X 是σ配体 L 是式 -SiR82- 的桥，其中每个 R8 独立地是 C1-C20- 氢羰基、三（C1-C20-烷基）硅烷基、C6-C20-芳基、C7-C20-芳基烷基或 C7-C20- 烷基芳基 n 为 0、1 或 2 R1 和 R1'相同或不同，可以是直链或支链 C1-C6 烷基、 R2 和 R2'相同或不同，且为 CH2-R9 基团，其中 R9 为 H 或直链或支链 C1-C6 烷基 R5 和 R5'相同或不同，可以是 H 或直链或支链 C1-C6 烷基或 OR 基团，其中 R 是 C1-C6 烷基 R6 和 R6' 相同或不同，可以是 H 或 C(R10)3 基团，其中 R10 相同或不同，R10 可以是 H 或直链或支链 C1-C6 烷基 或 R5 和 R6 和/或 R5' 和 R6'共同形成一个未取代的 4-7 分子环，与茚基的苯环缩合，以及 R7 和 R7'可以相同或不同，可以是 H 或线性或支链 C1-C6 烷基 (ii) 氧化铝助催化剂和 (iii) 含硼助催化剂