双(甲基环戊二烯)二氯化锆 - CAS号 12109-71-6

物化性质

熔点：

180.5-184 °C(lit.)
暴露限值：

ACGIH: TWA 5 mg/m3; STEL 10 mg/m3NIOSH: IDLH 25 mg/m3; TWA 5 mg/m3; STEL 10 mg/m3
稳定性/保质期：

在常温常压下稳定，避免与氧化物、水分或潮湿直接接触。

计算性质

辛醇/水分配系数(LogP)：

4.8
重原子数：

15
可旋转键数：

0
环数：

2.0
sp3杂化的碳原子比例：

0.17
拓扑面积：

0
氢给体数：

0
氢受体数：

2

安全信息

TSCA：

Yes
危险等级：

8
危险品标志：

C
安全说明：

S26,S36/37/39,S45
危险类别码：

R34
WGK Germany：

3
海关编码：

2903890090
包装等级：

III
危险品运输编号：

UN 3261
储存条件：

常温密闭避光，存于通风干燥处。

SDS

SDS：7385d171a47a5448b2da1197d3fa4e3f

查看

Name:	Bis(methylcyclopentadienyl)zirconium dichloride Material Safety Data Sheet
Synonym:
CAS:	12109-71-6

Section 1 - Chemical Product MSDS Name: Bis(methylcyclopentadienyl)zirconium dichloride Material Safety Data Sheet
Synonym:

SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
12109-71-6	Bis(methylcyclopentadienyl)zirconium d	100	unlisted

Hazard Symbols: C
Risk Phrases: 34

SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Causes burns.The toxicological properties of this material have not been fully investigated.Corrosive.Moisture sensitive.Air sensitive. Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
May cause severe and permanent damage to the digestive tract. May cause burns to the digestive tract.
Inhalation:
May cause severe irritation of the respiratory tract with possible burns.
Chronic:
No information found.

SECTION 4 - FIRST AID MEASURES
Eyes:
Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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. Avoid generating dusty conditions. Provide ventilation. Place under an inert atmosphere. Do not get water inside containers.

SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Minimize dust generation and accumulation. Keep container tightly closed. Do not get on skin or in eyes. Do not ingest or inhale. Use with adequate ventilation. Handle under an inert atmosphere. Store protected from air. Do not allow contact with water. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Do not expose to air. Store protected from moisture. Store under an inert atmosphere.

SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 12109-71-6: United Kingdom, WEL - TWA: (listed as zirconium compounds, n.o.s. mg/m3 TWA (as Zr) United Kingdom, WEL - STEL: (listed as zirconium compounds, n.o.s 10 mg/m3 STEL (as Zr)
United States OSHA: 5 mg/m3 TWA (as Zr) (listed under Zirconium compounds, n.o.s.). Belgium - TWA: (listed as zirconium compounds, n.o.s.): 5 mg/m3 V (as Zr) Belgium - STEL: (listed as zirconium compounds, n.o.s.): 10 mg/m3 (as Zr)
Malaysia: (listed as zirconium compounds, n.o.s.): 5 mg/m3 TWA (a Zr)
Netherlands: (listed as zirconium compounds, n.o.s.): 5 mg/m3 MAC Zr)
Spain: (listed as zirconium compounds, n.o.s.): 5 mg/m3 VLA-ED (a Zr)
Spain: (listed as zirconium compounds, n.o.s.): 10 mg/m3 VLA-EC ( Zr) 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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: 180.5-184 C
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: C12H14Cl2Zr
Molecular Weight: 320.35

SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Air sensitive. Moisture sensitive.
Conditions to Avoid:
Incompatible materials, dust generation, moisture, exposure to air, metals.
Incompatibilities with Other Materials:
Acids, bases, strong oxidizing agents, chemically active metals, air, moisture.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 12109-71-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Bis(methylcyclopentadienyl)zirconium dichloride - Not listed by ACGIH, IARC, or NTP.

SECTION 12 - ECOLOGICAL INFORMATION

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

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.

SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
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# 12109-71-6: No information available. Canada CAS# 12109-71-6 is listed on Canada's NDSL List. CAS# 12109-71-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 12109-71-6 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 11/18/1998 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

双(甲基环戊二烯)二氯化锆在 t-C₄H₉Li 作用下，以甲苯、正戊烷为溶剂，以35%的产率得到

参考文献：

名称：

Wielstra, Ytsen; Gambarotta, Sandro; Meetsma, Auke, Organometallics, 1989, vol. 8, # 12, p. 2948 - 2952

摘要：

DOI：
作为产物：

描述：

氯化锆(IV) 在 C₅H₅Me 、 BuLi 、 HCl 作用下，以正己烷、水、甲苯为溶剂，以65%的产率得到双(甲基环戊二烯)二氯化锆

参考文献：

名称：

Methyl-Substituted Zirconocene−Bis(trimethylsilyl)acetylene Complexes (C₅H₅_-_nMe_n)₂Zr(η²-Me₃SiC⋮CSiMe₃) (n = 2−5)

摘要：

The (C(5)H(5-n)Me(n))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (n = 2-5; 1,3-dimethyl, 1,2,3-trimethyl) (2C-F) complexes were prepared by the reduction of corresponding zirconocene dichlorides with magnesium in THF in the presence of bis(trimethylsilyl)acetylene (BTMSA). All of them are stable in the absence of THF. Crystal structures of (C(5)HMe(4))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (2E) and (C(5)Me(5))(2)Zr[eta(2)-C-2(SiMe(3))(2)] (2F) and ofthe analogous titanium complexes are isomorphous. The red shift of the nu(C=C) vibration and the downfield shift of C-13 delta(C=C) indicate that BTMSA in 2C-F is more strongly coordinated than in analogous titanocene complexes. The nonisolated complex (C(5)H(4)Me)(2)Zr[eta(2)-C-2(SiMe(3))(2)](THF) (2B . THF) rearranges after the loss of THF to give the dimer [(eta(5)-C(5)H(4)Me)(eta(1)-C(SiMe(3))=CH(SiMe(3))Zr(mu-eta(1):eta(5)-C(5)H(3)Me)](2) (3B).

DOI：

10.1021/om960184j
作为试剂：

描述：

2-噻吩甲醛、 2-bromo-4,5-dimethylphosphinine 在盐酸、正丁基锂、双(甲基环戊二烯)二氯化锆、甲基锂作用下，生成 (4,5-dimethylphosphinin-2-yl)-thiophen-2-ylmethanol

参考文献：

名称：

Synthesis, Structure, and Reactivity of η²-Phosphabenzyne−Zirconocene Dimers

摘要：

The extrusion of methane from (2-phosphininyl)(methyl) zirconocenes 3a-c at 80 degrees C in benzene affords the corresponding eta(2)-phosphabenzyne-zirconocene dimers 4a-c, one of which has been characterized by X-ray crystal structure analysis. The parameters of the C-C-Zr three-membered ring are exactly similar to those found in the eta(2)-benzyne-zirconocene complex: C-C, 1.361(2); C-Zr, 2.238 and 2.250(2) Angstrom. The P-Zr distances are normal at 2.6857(5) and 2.6922(5) Angstrom. The reaction of these eta(2)-phosphabenzyne complexes with acetonitrile, Ph3P=S, (diphenylphosphino)- and (trimethylsilyl)alkynes, aldehydes, and (+)-camphor have been investigated. In all cases, an insertion into the C-2-Zr bond is observed. Hydrolysis of the intermediate zirconacycles thus obtained yielded several new 2-functional phosphinines, including a thiol (6), a vinylphosphine (8), two secondary alcohols (14 and 15), and an homochiral phosphinine-substituted alcohol (17). The regiospecificity of the insertion is ascribed to the huge concentration of negative charge at the alpha-position of the phosphinine ring.

DOI：

10.1021/ja971679i

点击查看最新优质反应信息

文献信息

Zirconocene dichlorides as catalysts in alkene carbo- and cyclometalation by AlEt<sub>3</sub>: intermediate structures and dynamics

作者：Lyudmila V. Parfenova、Pavel V. Kovyazin、Olesia V. Mukhamadeeva、Pavel V. Ivchenko、Ilya E. Nifant'ev、Leonard M. Khalilov、Usein M. Dzhemilev

DOI：10.1039/d1dt03160k

日期：——

A series of zirconocenes L2ZrCl2 (23 examples) were studied as catalysts in the reaction of alkenes with AlEt3. The catalyst activity and reaction chemoselectivity were found to depend on the ligand structure in the complex and the nature of the solvent. The alkyl exchange in the triethylaluminum dimer was studied by NMR spectroscopy; a solvent effect on the alkyl exchange parameters was established

研究了一系列二茂锆 L 2 ZrCl 2（23 个实施例）作为烯烃与 AlEt 3反应的催化剂。发现催化剂活性和反应化学选择性取决于配合物中的配体结构和溶剂的性质。三乙基铝二聚体中的烷基交换通过核磁共振光谱研究；确定了溶剂对烷基交换参数的影响。L 2 ZrCl 2与AlEt 3反应生成中间体L 2 ZrEtCl、L 2 Zr(μ-Cl)CH 2 CH 2 AlEt 2、L 2 Zr(μ-H)CH显示了2 CH 2 AlEt 2和L 2 Zr(μ-Cl)CH 2 CH(AlEt 2 ) 2；中间体的比例取决于初始配合物中的配体结构和溶剂。在乙二基桥ZrCH交换2 CH 2的Al，则进行经由zirconocenecyclopropane结构，被证明为在第一时间为五元双金属络合物大号2的Zr（μ-Cl）的CH 2 CH 2 ALET 2与柄-ligands（L 2 = Me 2 SiCp 2 ,
Synthesis and structure of 1-metallacyclopent-3-yne complexes of group 4 metals

作者：Noriyuki Suzuki、Takaaki Watanabe、Hajime Yoshida、Masakazu Iwasaki、Masahiko Saburi、Meguru Tezuka、Takuji Hirose、Daisuke Hashizume、Teiji Chihara

DOI：10.1016/j.jorganchem.2005.11.052

日期：2006.3

hafnium, 1,1-bis(cyclopentadienyl)-1-titanacyclopent-3-yne (2) and trans-1,1-bis(cyclopentadienyl)-2,5-trimethylsilyl-1-hafnacyclopent-3-yne (6), were synthesized and structurally characterized. The structural analysis of titanium complex 2 implied a larger contribution of an η4-π,π-coordinated structure. The hafnium compound 6 has a similar structure to the corresponding zirconium analogue (1a), although

钛和ha，1,1-双（环戊二烯基）-1-titanacyclopent-3-yne（2）和反式-1,1-双（环戊二烯基）-2,5-三甲基甲硅烷基-1-的五元金属环炔烃配合物合成了hafnacyclopent-3-yne（6）并对其结构进行了表征。钛复合物的结构分析2暗示一个η的较大贡献4 -π，π配位的结构。were化合物6具有与相应的锆类似物（1a）相似的结构，尽管观察到键长和角度略有不同。一种新型的1-zrconacyclopent-3-yne复合物，1,1-双（甲基环戊二烯基）-2,5-bis（三甲基甲硅烷基）-1-zirconacyclopent-3-yne（还制备了5），并确定了反式异构体的结构。
Dynamic features of the zirconocene-boron-betaine complexes obtained by treatment of bis(alkynyl)zirconocenes with the tris(pentafluorophenyl) borane Lewis-acid

作者：Wolfgang Ahlers、Bodo Temme、Gerhard Erker、Roland Fröhlich、Thomas Fox

DOI：10.1016/s0022-328x(96)06610-7

日期：1997.1

Bis(propynyl)zirconocene (6a) reacts with tris(pentafluorophenyl)borane to yield the carbon-carbon coupled Cp2M(μ-RC4R)B(C6F5)3 betaine product 4a (M  Zr, R  CH3). A variety of differently substituted analogs was prepared (M  Zr, R = n-butyl, phenyl, cyclohexyl; M  Ti, R  CH3; M  Hf; R  CH3, phenyl, SiMe3). These complexes 4 are chiral due to the presence of a rather stable propeller-like RB(aryl)3

双（丙炔基）二茂锆（6A）反应与三（五氟苯基）硼烷，得到的碳-碳偶联的Cp 2 M（μ-RC 4 R）B（C 6 ˚F 5）3甜菜碱产品4A（M的Zr，R CH 3）。制备了各种不同取代的类似物（M 3 Zr，R =正丁基，苯基，环己基； M 3 Ti，R 3 CH 3； M 3 Hf； R 3 CH 3，苯基，SiMe 3）。由于存在相当稳定的螺旋桨状RB（芳基）3，这些配合物4是手性的构象。该系列配合物的许多例子的分子内对映体化过程的活化势垒是通过动态1 H NMR光谱法测定的，† G↕值范围约为。取决于取代模式，为13至16kcal mol -1。络合物4a与2，6-二甲基苯基异氰化物反应，得到通过X射线衍射表征的亚甲基环丙烯衍生物1。
Stereochemically rigid hepta-coordinate, tris (N,N-diisopropyldithiocarbamato)- complexes of Ti(VI) and Zr(IV)

作者：Kailash Chandra、Rajendra K. Sharma、Bhagawan S. Garg、Rajendra P. Singh

DOI：10.1016/0022-1902(81)80199-6

日期：1981.1

Tris (N,N-diisopropyldithiocarbamato)- complexes of the type CpM(S2CN i-pr2)3 and (MeC5H4)M(S2CN i-pr2)3 (where M = Ti, Zr), have been prepared by the reaction of Cp2MCl2 or (MeC5H4)2MCl2 with anhydrous Na(S2CN i-pr2) in refluxing CH2Cl2 or THF. Conductivity measurements and molecular weight determinations indicate that these complexes are monomeric and nonelectrolytic. On the basis of the IR spectra

CpM（S 2 CN i-pr 2）3和（MeC 5 H 4）M（S 2 CN i-pr 2）3类型的Tris（N，N-二异丙基二硫代氨基甲酸酯）-配合物（其中M = Ti，Zr），已经制备由Cp的反应2的MC1 2或（MeC 5 ħ 4）2的MC1 2用无水Na（S 2 CN的i-PR 2在回流的CH）2氯2或四氢呋喃。电导率测量和分子量测定表明这些络合物是单体的和非电解的。在红外光谱的基础上，这些配合物中的Ti（IV）或Zr（IV）的配位数为“ 7”。虽然1 1 H NMR光谱表明，这些立体化学刚性络合物。对于这些络合物，建议使用单峰三角棱镜结构，这种结构很少见。
Structural diversity in tris(cyclopentadienyl) complexes of the Group 4 metals: Synthesis of Cp and MeCp complexes of Zr and Hf, and crystallographic characterization of (MeCp)3HfCl and (MeCp)4Zr (MeCp=C5H4CH3)

作者：Erick J. Palmer、Richard J. Strittmatter、Keith T. Thornley、Judith C. Gallucci、Bruce E. Bursten

DOI：10.1016/j.poly.2013.03.007

日期：2013.7

wherein the Zr complex has three η5 Cp ligands (“3-5” structure) while the Hf complex has two η5 Cp ligands and one η1 Cp ligand (“2-5,1-1” structure). The use of C5H4CH3 (MeCp) simplifies both the syntheses and the procurement of suitable crystals. The preparation of a number of MeCp complexes of Zr and Hf is reported along with crystallographic characterization of (MeCp)3HfCl, which has a 2-5,1-1 structure

先前的理论研究已经预测了三（环戊二烯基）锆和ha配合物Cp 3 MX（Cp = C 5 H 5 ; M = Zr，Hf）之间的结构差异。可以通过Cp 2 ZrCl 2和NaCp的化学计量反应分离Cp 3 ZrCl ，但是形成类似的Hf络合物会因配体的重新分布而变得复杂。这两种复合物的局部晶体学分析表明可能的结构差异，其中所述的Zr配合物具有三个η 5的Cp配体（“ 3 - 5 ”的结构），而HF络合物具有两个η 5的Cp配体和一个η 1的Cp配体（“2 - 5，1 - 1 ”结构）。C 5 H 4 CH 3（MeCp）的使用简化了适当晶体的合成和获取。一个数Zr和Hf的MECP配合物的制备与（MECP）的晶体学表征沿着报道3的HfCl，其具有2 - 5，1 - 1结构和（MECP）4的Zr，其具有3 - 5，1 - 1结构。

双(甲基环戊二烯)二氯化锆 | 12109-71-6

物质功能分类

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

同类化合物

相关功能分类

相关结构分类

热门分子