双(五甲基环戊烯)二氯化钛 | 11136-36-0

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机钛
• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 中文名称: 双(五甲基环戊烯)二氯化钛
• 中文别名: 双(五甲基环戊二烯)二氯化钛
• 英文名称: bis(pentamethylcyclopentadienyl)titanium dichloride
• 英文别名: Cp*₂TiCl₂；bis(pentamethylcyclopentadienyl)titanium(IV) dichloride
• CAS: 11136-36-0
• 化学式: C₂₀H₃₀Cl₂Ti
• 分子量: 389.244
• InChiKey: XWJPQKIWZOIPRW-UHFFFAOYSA-L

物化性质

• 熔点：
  190 °C (dec.)(lit.)
• 稳定性/保质期：

  遵照规格使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  7.32
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• TSCA：
  No
• 危险等级：
  8
• 危险品标志：
  Xn
• 安全说明：
  S26,S36
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  29310099
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  UN3261
• 储存条件：
  密封于阴凉干燥处。

SDS

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Section 1: Product Identification
Chemical Name: Bis(pentamethylcyclopentadienyl)titanium dichloride, 99%
CAS Registry Number: 11136-36-0
Formula: [(CH3)5C5]2TiCl2
EINECS Number: none
Chemical Family: organometallic complex
Synonym: Dichlorobis(pentamethylcyclopentadienyl)titanium (IV)

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title compound 11136-36-0 100% no data no data

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Section 3: Hazards Identification
Emergency Overview: Irritating to skin, eyes, and mucous membranes
Primary Routes of Exposure: Ingestion
Eye Contact: Severe irritant to the eyes.
Skin Contact: Causes slight to mild irritation of the skin.
Inhalation: The material is a crystalline solid. Inhalation is an unlikely source of exposure.
Ingestion: No information is available on the physiological effects of ingestion.
Acute Health Affects: Irritating to skin, eyes and respiratory tract.
Chronic Health Affects: No information available on long-term chronic effects.
NTP: No
IARC: No
OSHA: No

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SECTION 4: First Aid Measures
Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
Eye Exposure:
assistance in keeping their eye lids open. Get immediate medical attention.
Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
Skin Exposure:
irritation persists.
Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
Inhalation:
in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
Ingestion:
vomiting only if directed by medical personnel.

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SECTION 5: Fire Fighting Measures
Flash Point: none
Autoignition Temperature: none
Explosion Limits: none
Extinguishing Medium: carbon dioxide, dry powder or foam
Fire fighters should be equipped with a NIOSH approved positive pressure self-contained breathing apparatus
Special Fire Fighting Procedures:
and full protective clothing.
Hazardous Combustion and If involved in a fire this material may emit toxic organic fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

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SECTION 6: Accidental Release Measures
Spill and Leak Procedures: Small spills can be mixed with vermiculite or sodium carbonate and swept up.

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SECTION 7: Handling and Storage
The material will degrade on prolonged exposure to moisture. Store under an inert atmosphere of nitrogen or
Handling and Storage:
argon. Keep bottle tightly sealed and away from heat and light.

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SECTION 8: Exposure Controls and Personal Protection
Eye Protection: Always wear approved safety glasses when handling a chemical substance in the laboratory.
Skin Protection: Wear protective clothing and gloves.
Ventilation: If possible, handle the material in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respiratory
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: If possible, handle the material in an efficient fume hood.
Additional Protection: No additional protection required.

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SECTION 9: Physical and Chemical Properties
Color and Form: red-brown xtl.
Molecular Weight: 389.23
Melting Point: no data
Boiling Point: decomposes
Vapor Pressure: no data
Specific Gravity: no data
Odor: none
Solubility in Water: reacts with water

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SECTION 10: Stability and Reactivity
Stability: moisture-sensitive solid
Hazardous Polymerization: none
Conditions to Avoid: exposure to moisture
Incompatibility: water, strong oxidizing agents
Decomposition Products: carbon dioxide, carbon monoxide, hydrochloric acid, organic fumes, and titanium oxide.

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SECTION 11: Toxicological Information
RTECS Data: No data available in the RTECS files.
Carcinogenic Effects: No data available
Mutagenic Effects: No data available
Tetratogenic Effects: No data available

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SECTION 12: Ecological Information
Ecological Information: No information available

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SECTION 13: Disposal Considerations
Disposal: Dispose of according to local, state and federal regulations.

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SECTION 14: Transportation
Shipping Name (CFR): Non-hazardous
Hazard Class (CFR): NA
Additional Hazard Class (CFR): NA
Packaging Group (CFR): NA
UN ID Number (CFR): NA
Shipping Name (IATA): Non-hazardous
Hazard Class (IATA): NA
Additional Hazard Class (IATA): NA
Packaging Group (IATA): NA
UN ID Number (IATA): NA

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SECTION 15: Regulatory Information
TSCA: not listed on the TSCA inventory
SARA (Title 313): not regulated by Title 313
Second Ingredient: none

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  双(五甲基环戊烯)二氯化钛 在 LiBH₄ 作用下， 以 乙醚 为溶剂， 以65%的产率得到bis(pentamethylcyclopentadienyl)titanium(III) borohydride
  参考文献：
  名称：

  Structural chemistry of titanium and aluminium bimetallic hydride complexes

  摘要：

  DOI：

  10.1016/0022-328x(85)87063-7
• 作为产物：
  描述：

  decamethyltitanocene ethylene 在 HCl 作用下， 以 氘代甲苯 为溶剂， 生成 双(五甲基环戊烯)二氯化钛
  参考文献：
  名称：

  Structure and reactivity of bis(pentamethylcyclopentadienyl)(ethylene)titanium(II), a simple olefin adduct of titanium

  摘要：

  DOI：

  10.1021/ja00343a012
• 作为试剂：
  描述：

  1,5-二溴戊烷 在 三甲基氯硅烷 、 双(五甲基环戊烯)二氯化钛 、 二氢吡啶 、 2,4,6-collidine hydrochloride 、 二乙胺 、 zinc(II) chloride 、 锌 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 48.0h， 生成 环己甲腈
  参考文献：
  名称：

  钛催化还原α-脱磺酰化反应

  摘要：

  钛(III)催化的脱磺酰化可以从α-磺酰腈获得官能化的烷基腈结构单元，避开了传统的碱介导的α-烷基化条件和强单电子供体。该反应可耐受多种官能团，包括游离醇、酯、酰胺，也可应用于酮的 α-脱磺酰化。此外，还证明了一锅脱磺酰烷基化。初步机理研究表明，催化剂依赖性机制涉及均裂 C−S 裂解。

  DOI：

  10.1002/chem.202005400

文献信息

• Kinetics of substitution at the metallocene dichlorides M(μ5-C5H5)2Cl2 (M = Ti or V) in acetonitrile
  作者：Razak bin Ali、John Burgess、Allan T. Casey

  DOI：10.1016/0022-328x(89)87252-3

  日期：1989.5

  The rate law and rate constants are reported for substitut in bis-cyclopentadienyltitanium(IV) dichloride by bromide, iodide, thiocyanate, and cyanide, and at the vanadium(IV) and bis-pentamethylcyclopentadienyl analogues by thiocyanate, in acetonitrile solution. The effects on reactivities of the addition of small amounts of water or of toluene are described, and considerd in terms of changes in solvation

  报道了速率定律和速率常数，该速率定律和速率常数在乙腈溶液中被溴化物，碘化物，硫氰酸盐和氰化物取代在二氯化双环戊二烯基钛（IV）中，而在乙腈溶液中被硫氰酸盐取代在钒（IV）和双五甲基环戊二烯基类似物中。描述了添加少量水或甲苯对反应性的影响，并考虑了溶剂化的变化。
• Preparation and Properties of Cyclopentadienyl- and Pentamethylcyclopentadienyl−Titanium(IV) Complexes with the C₈H₄S₈ Ligand, Electrical Conductivities of Their Oxidized Species, and X-ray Crystal Structure of Ti(C₅Me₅)₂(C₈H₄S₈)
  作者：Koyu Saito、Motohiro Nakano、Hatsue Tamura、Gen-etsu Matsubayashi

  DOI：10.1021/ic0000348

  日期：2000.10.1

  [Ti(C5Me5)(C8H4S8)2][TCNQ]0.3, with the C8H4S8 ligand-centered oxidation. They exhibited electrical conductivities of 1.6 x 10(-1) to 7.6 x 10(-4) S cm-1 measured for compacted pellets at room temperature. The crystal structure of 2 was clarified to consist of isolated dimerized units of the molecules through some sulfur-sulfur nonbonded contacts: monoclinic, P2(1)/c, a = 9.534(2) A, b = 18.227(2) A, c = 17.775(2) A

  Ti（C5H5）2（C8H4S8）（1），Ti（C5Me5）2（C8H4S8）（2），[NMe4] [Ti（C5H5）（C8H4S8）2]（3）和[NMe4] [Ti（C5Me5） （C8H4S8）2]（4）[C8H4S8（2-）= 2-（4,5-亚乙基二硫基）-1,3-二硫代-2-亚烷基）-1,3-二硫基-4,5-二硫代（2- ）]是通过将Ti（C5H5）2Cl2，Ti（C5Me5）2Cl2，Ti（C5H5）Cl3或Ti（C5Me5）Cl3与Li2C8H4S8或[NMe4] 2 [C8H4S8]在THF中反应制备的。它们被碘，二茂铁阳离子或TCNQ（7,7,8,8-四氰基-对-喹二甲烷）在CH2Cl2或丙酮中氧化，得到一电子氧化和一电子氧化的物种，[ Ti（C5H5）2（C8H4S8）.I3，[Ti（C5H5）2（C8H4S8）] [PF6]，[Ti（C5Me5）2（C8H4S8）]。I
• Darstellung und Charakterisierung von [2-(Dimethylaminomethyl)ferrocenyl]-Verbindungen des Titaniums, Zirconiums und Hafniums
  作者：Karl-Heinz Thiele、Christian Krüger、Tamás Bartik、Manfred Dargatz

  DOI：10.1016/0022-328x(88)83025-0

  日期：1988.9

  [2-(Dimethylaminomethyl)ferrocenyl]lithium reacts with (η5-C5H5)2MCl2 and (η5-C5Me5)2TiCl2 to give (η5-C5H5)2M(FcN)2 and (η5-C5Me5)2Ti(FcN)Cl (M  Ti, Zr, Hf; FcN  2-(dimethylaminomethyl)ferrocenyl). The compounds were identified from their 1H and 13C NMR, IR, and mass spectra and by elemental analysis.

  [2-（二甲基氨基甲基）二茂铁基]锂反应用（η 5 -C 5 H ^ 5）2的MC1 2和（η 5 -C 5我5）2的TiCl 2，得到（η 5 -C 5 H ^ 5）2 M（ FCN）2和（η 5 -C 5我5）2的Ti（FCN）氯（M钛，锆，铪; FCN2-（二甲基氨基甲基）二茂铁）。从其1 H和13中鉴定出这些化合物13 C NMR，IR和质谱，以及元素分析。
• Effects of methyl substituents at the cyclopentadienyl ligand on the properties of C5H5TiCl3 and C5H5TiAl2Cl8-x(C2H5)x (x = 0–4) complexes
  作者：Karel Mach、Vojtech Varga、Helena Antropiusová、Jindřich Poláček

  DOI：10.1016/0022-328x(87)85153-7

  日期：1987.10

  the complexes CpTiAl2Cl4Et4 became stable even with the excess of Et3Al. The CpTiAl2Cl8-xEtx complexes were also formed in the redox reaction of non-dimerizing methylcyclopentadienes (Me3CpH/EtMe4CpH) with bis(di-μ-chloroalane)(benzene)titanium(II) complexes C6H6 · TiAl2Cl8-xEtx (x = 0–2). The reaction was found stoichiometric except for the perchloro complexes forming diamagnetic byproducts.

  CpTiCl 3化合物系列中的甲基取代基（CP = Cp，MeCp，Me 3 Cp，Me 4 Cp，Me 5 Cp和EtMe 4 Cp）将其CT吸收带的位置从λ= 384 nm移至最大。438 nm并降低了乙基铝化合物对CpTiCl 3的还原速率，从而生成了三核CpTiAl 2 Cl 8- x Et x（x = 0-4）配合物。在CpTiCl 3 /过量的Et 2的AlCl系统还原率是由八面体提出中间CpTiEt的pseudomonomolecular分解控制（CL 2 ALET2）（Cl 3 AlEt）。在上述系列的CpTiCl 3化合物中，还原的速率常数从1.10×10 -3降低到6.15×10 -5 s -1。CpTiAl 2 Cl 8- x Et x络合物中的甲基取代基将电荷转移带移至更长的波长，dd跃迁至较短的波长，并且ESR g值远离自由电子值。通过用乙基取代氯铝酸盐配体中的外氯原子引起相反的变化。从Cp变为Me
• Formation of fulvene and dimethylenecyclopentenyl titanium complexes from bis(η5-tetramethylcyclopentadienyl)titanium(IV) precursors
  作者：Karel Mach、Vojtech Varga、Vladimír Hanuš

  DOI：10.1016/0022-328x(91)83283-a

  日期：1991.9

  yield by boiling a (Me5C5)2TiCl2LiAlH4 mixture in toluene, followed by sublimation of the soluble product. By an analogous process, (Me4C5H)(Me2C5(CH2)2H)Ti was obtained in 10% yield. Neither type of complex was formed by either method from titanocene derivates with fewer methyl groups at cyclopentadienyl ligands.

  类似于（Me 4 C 5 H）（Me 3 C 5（CH 2）H）TiMe化合物的混合物，通过在130°C下从（Me 4 C 5 H）2 TiMe 2中热诱导甲烷消除而获得。（Me 5 C 5）（Me 4 C 5（CH 2））TiMe的形成。化合物（ME 5 Ç 5）（ME 3 Ç 5（CH 2）2的Ti以27％的产率通过沸腾（ME新制备的5 Ç 5）2的TiCl 2 LiAlH 4混合物的甲苯溶液，接着是可溶性产物的升华。通过类似的方法，以10％的产率获得了（Me 4 C 5 H）（Me 2 C 5（CH 2）2 H）Ti。两种方法都不能由环戊二烯基配体上具有较少甲基的钛茂衍生物形成两种络合物。