6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methylindan 1-one | 1386972-52-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methylindan 1-one
• 英文别名: 2-methyl-4-(4-tert-butylphenyl)-5-methoxy-6-tert-butyl-indan-1-one；6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1-indanone；6-tert-Butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methylindan-1-one；6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one
• CAS: 1386972-52-6
• 化学式: C₂₅H₃₂O₂
• 分子量: 364.528
• InChiKey: LSBODPDSLQKRBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 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：

  6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methylindan 1-one 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 1.0h， 生成
  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：

  1-叔丁基-2-甲氧基苯 在 Eaton′s Reagent 、 四乙基碘化铵 、 溴 、 palladium diacetate 、 sodium acetate trihydrate 、 sodium carbonate 、 三苯基膦 作用下， 以 乙二醇二甲醚 、 二氯甲烷 、 水 为溶剂， 反应 9.08h， 生成 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methylindan 1-one
  参考文献：
  名称：

  [EN] CATALYSTS
  [FR] CATALYSEURS

  摘要：

  一种式(I)的外消旋配合物，其中：• M 是锆或铪；• 每个 X 是 σ 配体；• L 是二价桥，选自 -R'2C-、-R'2C-CR'2-、-R'2Si-、-R'2Si-SiR'2-、-R'2Ge-，其中每个 R' 独立地是氢原子、C1-20 烃基、三(C1-20 烷基)硅基、C6-20 芳基、C7-20 芳基烷基或 C7-20 烷基芳基；• R2 和 R2' 各自独立地是可选含有一个或多个来自 14-16 族杂原子的 C1-20 烃基；• R5' 是可选含有一个或多个来自 14-16 族杂原子且可选被一个或多个卤素原子取代的 C1-20 烃基。

  公开号：

  WO2013007650A1

文献信息

• 촉매
  申请人：Borealis AG 보레알리스 아게(520070519526)

  公开号：KR20210027401A

  公开（公告）日：2021-03-10

  하기 화학식 I의 착물: [화학식 I] 상기 식에서, M은 Hf이고; 각각의 X는 시그마 리간드이고; L은 화학식 -(ER)-의 가교(bridge)이고; y는 1 또는 2이고; E는 C 또는 Si이고; 각각의 R은 독립적으로 C 하이드로카빌, 트라이(C 알킬)실릴, C 아릴, C 아릴알킬 또는 C 알킬아릴이거나, L은 알킬렌 기, 예컨대 메틸렌 또는 에틸렌이고; Ar 및 Ar'은 각각 독립적으로 1 내지 3개의 기 R 또는 R에 의해 각각 임의적으로 치환된 아릴 또는 헤테로아릴 기이고; R 및 R'은 각각 독립적으로 동일하거나 상이하고, 선형 또는 분지형 C 알킬 기, C 아릴알킬 기, C 알킬아릴 기 또는 C 아릴 기이고, 단 총 4개 이상의 R 및 R 기가 존재하는 경우, R 및 R 중 하나 이상은 tert-부틸 이외의 것이고; R 및 R'은 동일하거나 상이하고, CH-R 기이되, R는 H 또는 선형 또는 분지형 C 알킬 기, C 사이클로알킬 기 또는 C 아릴 기이고; 각각의 R은 -CH-, -CHRx- 또는 C(Rx)- 기이되, Rx는 C 알킬이고, m은 2 내지 6이고; R는 선형 또는 분지형 C 알킬 기, C 아릴알킬 기, C 알킬아릴 기 또는 C 아릴 기이고; R은 C(R) 기이되, R은 선형 또는 분지형 C 알킬 기이고; R 및 R'은 동일하거나 상이하고, H 또는 선형 또는 분지형 C 알킬 기이다. 또한, 본 발명은 (i) 화학식 I의 착물, (ii) 알루미늄 화합물의 공촉매 및 (iii) 붕소 화합물을 공촉매를 포함하는 고체 형태의 촉매에 관한 것이다.

  化学式I的配合物： [化学式I] 在上述式中，M代表Hf；每个X代表σ配体；L代表化学式-(ER)-的桥接物；y为1或2；E代表C或Si；每个R独立地为C烷基、三(C烷基)硅基、C芳基、C芳基烷基或C烷基芳基，或者L代表亚烷基基，例如亚甲基或乙烯基；Ar和Ar'各自独立地为1至3个基R或R'取代的芳基或杂芳基，R和R'各自独立地相同或不同，为直链或支链的C烷基、C芳基烷基、C烷基芳基或C芳基，如果总共存在4个或更多的R和R'基，则R和R'中至少一个不是叔丁基；R和R'相同或不同，为CH-R基，其中R为H或直链或支链的C烷基、C环烷基或C芳基；每个R为-CH-, -CHRx-或C(Rx)-基，Rx为C烷基，m为2至6；R为直链或支链的C烷基、C芳基烷基、C烷基芳基或C芳基，R为C(R)基，R为直链或支链的C烷基；R和R'相同或不同，为H或直链或支链的C烷基。此外，本发明涉及(i)化学式I的配合物，(ii)铝化合物的共催化剂和(iii)含有硼化合物共催化剂的固体催化剂。
• [EN] PROCESS FOR PREPARING PROPYLENE COPOLYMERS COMPRISING C4-C12-ALPHA OLEFIN COMONOMER UNITS<br/>[FR] PROCÉDÉ DE PRÉPARATION DE COPOLYMÈRES DE PROPYLÈNE COMPRENANT DES UNITÉS COMONOMÈRES D'ALPHA-OLÉFINES C4-C12
  申请人：BOREALIS AG

  公开号：WO2019215122A1

  公开（公告）日：2019-11-14

  The present invention relates to a process for producing a copolymer of propylene, optionally ethylene, and at least one comonomer selected from alpha olefins having from 4 to 12 carbon atoms using a specific class of metallocene complexes in combination with a cocatalyst system comprising a boron containing cocatalyst and an aluminoxane cocatalyst, preferably in a multistage polymerization process including a gas phase polymerization step.

  本发明涉及一种使用特定类别的茂金属络合物与含有硼的共催化剂和铝氧烷共催化剂的共催化剂系统相结合的过程，用于生产丙烯、可选的乙烯和至少一种选自具有4到12个碳原子的α-烯烃的共单体的共聚物，优选采用包括气相聚合步骤的多阶段聚合过程。
• [EN] CATALYSTS<br/>[FR] CATALYSEURS
  申请人：BOREALIS AG

  公开号：WO2013007650A1

  公开（公告）日：2013-01-17

  A racemic 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, C1-20-hydrocarbyl, tri(C1-20-alkyl)silyl, C6-20-aryl, C7-20-ary- lalkyl or C7-20-alkylaryl; ∙ R2 and R2' are each independently a C1-20 hydrocarbyl radical optionally containing one or more heteroatoms from groups 14-16; ∙ R5' is a C1-20 hydrocarbyl group optionally containing one or more heteroatoms from groups 14-16 and optionally substituted by one or more halo atoms.

  一种式(I)的外消旋配合物，其中：• M 是锆或铪；• 每个 X 是 σ 配体；• L 是二价桥，选自 -R'2C-、-R'2C-CR'2-、-R'2Si-、-R'2Si-SiR'2-、-R'2Ge-，其中每个 R' 独立地是氢原子、C1-20 烃基、三(C1-20 烷基)硅基、C6-20 芳基、C7-20 芳基烷基或 C7-20 烷基芳基；• R2 和 R2' 各自独立地是可选含有一个或多个来自 14-16 族杂原子的 C1-20 烃基；• R5' 是可选含有一个或多个来自 14-16 族杂原子且可选被一个或多个卤素原子取代的 C1-20 烃基。
• CATALYSTS
  申请人：Hafner Norbert

  公开号：US20140221584A1

  公开（公告）日：2014-08-07

  A racemic complex of formula (I), wherein M is zirconium or hafnium; each X is a sigma ligand; L is a divalent bridge selected from —R′ 2 C—, —R′ 2 C—CR′ 2 , —R′ 2 Si—, —R′ 2 Si—SiR′ 2 —, —R′ 2 Ge—, wherein each R′ is independently a hydrogen atom, C 1-20 -hydrocarbyl, tri(C 1-20 -alkyl)silyl, C 6-20 -aryl, C 7-20 -arylalkyl or C 7-20 -alkylaryl; R 2 and R 2 ′ are each independently a C 1-20 hydrocarbyl radical optionally containing one or more heteroatoms from groups 14-16; R 5 ′ is a C 1-20 hydrocarbyl group optionally containing one or more heteroatoms from groups 14-16 and optionally substituted by one or more halo atoms.

  公式（I）的外消旋复合物，其中M为锆或铪；每个X是一个σ配体；L是从-R′2C-，-R′2C-CR′2，-R′2Si-，-R′2Si-SiR′2-，-R′2Ge-中选出的二价桥接基，其中每个R′独立地是氢原子，C1-20-烃基，三（C1-20-烷基）硅基，C6-20-芳基，C7-20-芳基烷基或C7-20-烷基芳基；R2和R2′各自独立地是一个C1-20烃基基团，可选地含有来自14-16族的一个或多个杂原子；R5′是一个C1-20烃基团，可选地含有来自14-16族的一个或多个杂原子，并可选地被一个或多个卤原子取代。
• Asymmetrical Ligands
  申请人：BOREALIS AG

  公开号：US20160024123A1

  公开（公告）日：2016-01-28

  A ligand of formula (I′) wherein L is a divalent bridge selected from —R′ 2 C—, —R′ 2 C—CR′ 2 —, —R′ 2 Si—, —R′ 2 Si—SiR′ 2 —, —R′ 2 Ge—, wherein each R′ is independently a hydrogen atom, C 1-20 -hydrocarbyl, tri(C 1-20 -alkyl)silyl, C 6-20 -aryl, C 7-20 -arylalkyl or C 7-20 -alkylaryl; R 2 and R 2 ′ are each independently a C 1-20 hydrocarbyl radical; R 5′ is a C 1-20 hydrocarbyl group; R 6 , R 6′ , R 7 and R 7′ are each independently hydrogen or a C 1-20 hydrocarbyl group; Ar and Ar′ are independently an aryl or heteroaryl group having up to 20 carbon atoms; each R 1 is a C 1-20 hydrocarbyl group or two R 1 groups on adjacent carbon atoms taken together can form a fused 5 or 6 membered non aromatic ring with the Ar group; and each R 4 is a C 1-20 hydrocarbyl group; and the dotted lines represent a double bond present in between carbons 1 and 2 or 2 and 3 of the indenyl ring.

  化合物配体的公式(I')，其中 L是二价桥，选择自—R'2C—，—R'2C—CR'2—，—R'2Si—，—R'2Si—SiR'2—，—R'2Ge—，其中每个R'都是独立的氢原子，C1-20烃基，三(C1-20烷基)硅基，C6-20芳基，C7-20芳基烷基或C7-20烷基芳基; R2和R2'各自是C1-20烃基基团; R5'是C1-20烃基团; R6、R6'、R7和R7'各自是氢或C1-20烃基团; Ar和Ar'是独立的芳基或含有最多20个碳原子的杂芳基; 每个R1是C1-20烃基团，或者相邻碳原子上的两个R1组成一个融合的5或6成员非芳香环与Ar基结合; 每个R4是C1-20烃基团; 虚线表示存在于茚环的碳1和2或2和3之间的双键。