四苄基锆 | 24356-01-2

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机锆
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 四苄基锆
• 英文名称: tetrabenzylzirconium(IV)
• 英文别名: tetrabenzylzirconium；Zr(Bn)₄；zirconium tetrabenzyl；Zr(CH₂Ph)₄；Zr(benzyl)4；zirconium(IV) tetrabenzyl
• CAS: 24356-01-2
• 化学式: C₂₈H₂₈Zr
• 分子量: 455.754
• InChiKey: IJGRUMAEYZWBQI-UHFFFAOYSA-N

物化性质

• 熔点：
  116 °C (dec.)(lit.)
• 稳定性/保质期：
  对光敏感。

计算性质

• 辛醇/水分配系数(LogP)：
  7.49
• 重原子数：
  29
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• TSCA：
  No
• 危险品标志：
  F
• 安全说明：
  S16,S43,S6,S8
• 危险类别码：
  R17,R15,R11,R
• 危险品运输编号：
  UN 1325
• 海关编码：
  2902909090
• 储存条件：
  存放于阴凉干燥处。

SDS

Name:	Tetrabenzylzirconium Material Safety Data Sheet
Synonym:	None
CAS:	24356-01-2

Section 1 - Chemical Product MSDS Name:Tetrabenzylzirconium Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
24356-01-2	Tetrabenzylzirconium	100.0	unlisted

Hazard Symbols: None Listed.
Risk Phrases: 17

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Spontaneously flammable in air.Moisture sensitive.The toxicological properties of this material have not been fully investigated.Air sensitive.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Antidote: None reported.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
Evacuate area and fight fire from a safe distance. As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. May burn with invisible flame. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Spontaneously ignitable in air.
Extinguishing Media:
Use dry sand or earth to smother fire. Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Contact professional fire-fighters immediately. DO NOT USE WATER, CO2, OR FOAM DIRECTLY ON FIRE ITSELF.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Isolate area and deny entry. Provide ventilation. Place under an inert atmosphere. Do not get water inside containers. Do not use combustible materials such as paper towels to clean up spill.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Handle under an inert atmosphere. Store protected from air. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Keep away from heat, sparks, and flame. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed. Do not expose to air. Store protected from moisture. Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use explosion-proof ventilation equipment. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 24356-01-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in toluene
Specific Gravity/Density:
Molecular Formula: C28H28Zr
Molecular Weight: 455.75

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Powder or liquid is pyrophoric.
Conditions to Avoid:
Incompatible materials, ignition sources, dust generation, moisture, exposure to air, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents, moisture, air.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 24356-01-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Tetrabenzylzirconium - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
R 17 Spontaneously flammable in air.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 24356-01-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 24356-01-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 24356-01-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

四苄基锆是一种催化剂，归属于油田化学品类别，主要应用于烯烃聚合反应和异构化反应的催化过程。它在常温下呈现为黄色晶体，并且对光敏感。这种化合物通常通过将四氯化锆与苄基格利雅试剂进行化学反应而制得。

反应信息

• 作为反应物：
  描述：

  四苄基锆 以 甲苯 为溶剂， 生成 [(N,N'-bis(3-tert-butyl-5-methoxy-2-hydroxyphenylmethyl)-N,N'-dimethylethylenediamine(-2H))Zr(CH2Ph)][PhCH2B(C6F5)3]
  参考文献：
  名称：

  烯烃聚合用双（苯氧基胺）锆催化剂溶液的结构和动力学

  摘要：

  两种双（苯氧基-胺）ZrR 2预催化剂的活性（双（苯氧基-胺）= N，N '-（3- t Bu-5-OMe-2-C 6 H 2 OCH 2）2 - N，N '-Me 2-（NCH 2 CH 2 N）; R = Me（1），Bn（2，苄基）对丙烯的聚合反应已使用不同的活化剂和助催化剂进行了评估：MAO，MAO / TBP，B（C 6 F 5）3 / TIBA和[CPh 3 ] [B（C 6 F 5）4 ] / TIBA（MAO =甲基铝氧烷，TBP = 2,6-二叔丁基苯酚，TIBA =三异丁基铝）。发现活化剂的性质仅在很小程度上影响活性。在溶液中，DFT计算的NMR研究3A - Ç和4A - Ç（一个，MEB（C 6 ˚F 5）3 - ; b，泡泡堂（C 6 ˚F 5）3 - ; Ç，B（C 6 ˚F 5）4 –）离子对源自激活过程图1和图2分别表明可以形成三种异构体。它们全部在第二配位域

  DOI：

  10.1021/om2001926
• 作为产物：
  描述：

  苄基溴化镁 、 氯化锆(IV) 以 乙醚 为溶剂， 反应 2.0h， 以58%的产率得到四苄基锆
  参考文献：
  名称：

  Synthesis of benzyl-metal compounds

  摘要：

  本发明揭示了制备双苯基、三苯基或四苯基金属化合物的方法，包括将金属盐与(benzyl)nMgX2-n化合物在小于30°C的温度下结合，其中n为1或2，X为单负离子基团；其中结合发生在包括0至80％乙醚稀释剂和选自芳香稀释剂、卤代烃稀释剂及其混合物的稀释剂混合物中。该方法的特点在于使用不同的稀释剂混合物，并且在某些情况下，几乎没有乙醚稀释剂。

  公开号：

  US07067686B1

文献信息

• Neutral and Cationic [Bis(η ¹ ‐amidosilyl)‐η ⁵ ‐cyclopentadienyl]titanium and ‐zirconium Complexes: Synthesis, X‐ray Molecular Structures and DFT Calculations
  作者：Jesús Cano、Pascual Royo、Heiko Jacobsen、Olivier Blacque、Heinz Berke、Eberhardt Herdtweck

  DOI：10.1002/ejic.200200698

  日期：2003.7

  The authors acknowledge the MCyT (project MAT2001-1309) for financial support and the EC (project COST-D12/0016/98). J. C. acknowledges CAM for a fellowship.

  作者感谢 MCyT（项目 MAT2001-1309）的财政支持和 EC（项目 COST-D12/0016/98）。JC 承认 CAM 的奖学金。
• METAL-LIGAND COMPLEX, OLEFIN POLYMERIZATION CATALYST DERIVED THEREFROM, AND OLEFIN POLYMERIZATION METHOD UTILIZING THE CATALYST
  申请人：DOW GLOBAL TECHNOLOGIES LLC

  公开号：US20160311837A1

  公开（公告）日：2016-10-27

  A metal-ligand complex has formula (I): wherein J, L, M, R 1 , R 2 , R 3 , R 4 , X, p, q, and r are defined herein. The metal-ligand complex is useful as a catalyst or catalyst precursor for olefin polymerization.

  一个金属-配体配合物具有公式(I)：其中J、L、M、R1、R2、R3、R4、X、p、q和r在此处定义。该金属-配体配合物作为烯烃聚合的催化剂或催化剂前体是有用的。
• Addition of C–H Bonds of Pyridine Derivatives to Alkenes Catalyzed by Zirconium Complexes Bearing Amine-Bridged Bis(phenolato) Ligands
  作者：Qiu Sun、Ping Chen、Yaorong Wang、Yunjie Luo、Dan Yuan、Yingming Yao

  DOI：10.1021/acs.inorgchem.8b01959

  日期：2018.9.17

  Cationic zirconium complexes in situ generated from zirconium dibenzyl complexes bearing amine-bridged bis(phenolato) ligands have been developed to catalyze addition of C(sp2)–H and C(sp3)–H bonds of pyridine derivatives to alkenes. A series of zirconium complexes bearing different ligands have been synthesized, and their activities in catalyzing addition of C(sp3)–H bonds of pyridine derivatives to alkenes

  由带有胺桥联双（酚基）配体的二苄基锆二茂锆原位生成的阳离子锆络合物已被开发用于催化吡啶衍生物与烯烃的C（sp 2）-H和C（sp 3）-H键加成。合成了一系列带有不同配体的锆配合物，并研究了它们在催化吡啶衍生物的C（sp 3）-H键加成到烯烃中的活性。反应活性和区域选择性都受配体主链的电子和空间特性影响。此外，已分离出阳离子锆络合物，并对其结构进行了表征，以阐明某些反应机理。
• Zirconium and hafnium complexes based on 2-aryl-8-arylaminoquinoline ligands: synthesis, molecular structure, and catalytic performance in ethylene copolymerization
  作者：Ilya E. Nifant'ev、Pavel V. Ivchenko、Vladimir V. Bagrov、Sandor M. Nagy、Linda N. Winslow、Jean A. Merrick-Mack、Shahram Mihan、Andrei V. Churakov

  DOI：10.1039/c2dt31856c

  日期：——

  A general and efficient approach toward new zirconium and hafnium complexes based on 2-aryl-8-arylaminoquinoline ligands was developed. These precursors, when activated with MAO/borate cocatalyst and supported on silica, result in active olefin polymerization catalysts. The ethylene copolymers produced under industrially relevant conditions show very high molecular weights and unique microstructures defined by the multisite nature of the catalyst. A site-diversification mechanism is proposed to explain the presence of at least five individual sites, as deduced from 3D-TREF analysis of ethylene–butene copolymers.

  基于2-芳基-8-芳胺基喹啉配体的新型锆和铪配合物的一般性高效合成方法得以开发。这些前体物质在MAO/硼酸盐共催化剂活化并负载于硅胶上后，转化为活性烯烃聚合催化剂。在工业相关条件下制备的乙烯共聚物展现出极高的分子量和由催化剂多活性位点特性所定义的独特微观结构。针对乙烯-丁烯共聚物的三维TREF分析所推断出的至少五个独立位点的存在，研究提出了一个位点多样化机制以作解释。
• Bridged bi-aromatic ligands, catalysts, processes for polymerizing and polymers therefrom
  申请人：Symyx Technologies, Inc.

  公开号：US20040014950A1

  公开（公告）日：2004-01-22

  New ligands and compositions with bridged bis-aromatic ligands are disclosed that catalyze the polymerization of monomers into polymers. These catalysts with metal centers have high performance characteristics, including higher comonomer incorporation into ethylene/olefin copolymers, where such olefins are for example, 1-octene, propylene or styrene. The catalysts also polymerize propylene into isotactic polypropylene.

  新的配体和含有桥联双芳香配体的组合物被披露，这些配体催化单体聚合成聚合物。这些带有金属中心的催化剂具有高性能特征，包括更高的共聚单体并入乙烯/烯烃共聚物中，其中这些烯烃例如为1-辛烯、丙烯或苯乙烯。这些催化剂还将丙烯聚合成同构聚丙烯。