cycloheptatrienylcyclopentadienyltitanium | 51203-49-7

• 物质功能分类: 化学试剂 - 有机试剂 - 烯烃（环状与无环状）
• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: cycloheptatrienylcyclopentadienyltitanium
• 英文别名: troticene；(η7-cycloheptatrienyl)(η5-cyclopentadienyl)titanium；(η7-tropylium)titanium(η5-cyclopentadienyl)；(cyclopentadienyl)Ti(cycloheptatrienyl)；[Ti(η7-C7H7)(η5-C5H5)]；[(η7-C7H7)Ti(η5-C5H5)]；CpTi(η7-C7H7)；(|C7-cycloheptatrienyl)(eta5-cyclopentadienyl)titanium(ii)
• CAS: 51203-49-7
• 化学式: C₁₂H₁₂Ti
• 分子量: 204.107
• InChiKey: UGMSNGMGUIZFOA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.45
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• 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

• 危险等级：
  4.1
• 储存条件：
  存放于惰性气体中，避免接触空气。

SDS

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Section 1: Product Identification
Chemical Name: Cyclopentadienyl(cycloheptatrienyl)titanium(II), 99%
CAS Registry Number: 51203-49-7
Formula: Ti(C5H5)(C7H7)
EINECS Number: none
Chemical Family: metallocene
Synonym: Titanium, (eta7-cycloheptatrienylium)(eta5-2,4-cyclopentadien-1-yl)-

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title compound 51203-49-7 100% no data no data

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Section 3: Hazards Identification
Emergency Overview: Irritating to skin, eyes and respiratory tract.
Primary Routes of Exposure: Ingestion, inhalation
Eye Contact: Causes slight to mild irritation of the eyes.
Skin Contact: Causes slight to mild irritation of the skin.
Inhalation: Irritating to the nose, mucous membranes and respiratory tract.
Ingestion: No information available on the physiological effects of ingestion. May be harmful if swallowed.
Acute Health Affects: Irritating to skin, eyes and respiratory tract.
Chronic Health Affects: No information 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: no data
Autoignition Temperature: no data
Explosion Limits: no data
Extinguishing Medium: carbon dioxide, dry powder or foam
If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure
Special Fire Fighting Procedures:
self-contained breathing apparatus and full protective clothing.
Hazardous Combustion and If involved in a fire this material may emit irritating fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unususal 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 air. Store under an inert atmosphere of nitrogen or argon.
Handling and Storage:

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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: Handle the material in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: 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: blue xtl
Molecular Weight: 204.09
Melting Point: no data
Boiling Point: no data
Vapor Pressure: no data
Specific Gravity: no data
Odor: none
Solubility in Water: insoluble

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SECTION 10: Stability and Reactivity
Stability: air sensitive
Hazardous Polymerization: no hazardous polymerization
Conditions to Avoid: prolonged exposure to air
Incompatibility: air, oxidizing agents and halogens
Decomposition Products: carbon monoxide, carbon dioxide, titanium oxide and organic fumes

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

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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): Flammable solids, Inorganic, N.O.S.
Hazard Class (CFR): 4.1
Additional Hazard Class (CFR): NA
Packaging Group (CFR): II
UN ID Number (CFR): UN# 3178
Shipping Name (IATA): Flammable solid, Inorganic, N.O.S.
Hazard Class (IATA): 4.1
Additional Hazard Class (IATA): NA
Packaging Group (IATA): II
UN ID Number (IATA): UN# 3178

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SECTION 15: Regulatory Information
TSCA: Not listed in the TSCA inventory
SARA (Title 313): Title compound not listed
Second Ingredient: none

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  cycloheptatrienylcyclopentadienyltitanium 在 n-butyllithium 、 CO₂ 、 acetic acid 作用下， 以 乙醚 为溶剂， 以89%的产率得到(η5-cyclopentadienyl)(η7-carboxycycloheptatrienyl)titanium
  参考文献：
  名称：

  Rausch, Marvin D.; Ogasa, Masao; Rogers, Robin D., Organometallics, 1991, vol. 10, # 6, p. 2084 - 2086

  摘要：

  DOI：
• 作为产物：
  描述：

  二氯二茂钛 、 环庚三烯 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 5.5h， 以78.1%的产率得到cycloheptatrienylcyclopentadienyltitanium
  参考文献：
  名称：

  探索有机金属途径分子自旋位：[CpTi（cot）]案例

  摘要：

  17电子，混合夹心复合物的相干时间[CPTI（COT）]，（η 8 -cyclooctatetraene）（η 5 -环戊二烯基）钛，达到在冷冻氘化甲苯溶液在4.5ķ34微秒。对于高度质子化的分子来说，这是非同寻常的相干时间。Ti和H原子之间的分子内距离在瞬时和自相干扩散源之间提供了良好的折衷。从头算在分子和晶体堆积水平上的计算表明，夹心框架的特征性低能环旋转不会产生有害的自旋-晶格弛豫，因为它们的自旋-声子耦合很小。[CpTi（cot）]的波动性和半占用的非结合d的可及性 轨道使这种中性化合物成为结合扫描探针显微镜在表面单量子位寻址和量子传感的理想候选者。

  DOI：

  10.1002/anie.202009634

文献信息

• Synthesis and Reactivity of Silicon- and Germanium-Bridged <i>ansa</i>-Cycloheptatrienyl−Cyclopentadienyl Titanium Complexes
  作者：Matthias Tamm、Andreas Kunst、Thomas Bannenberg、Sören Randoll、Peter G. Jones

  DOI：10.1021/om060928l

  日期：2007.1.1

  A new type of ansa-cycloheptatrienyl−cyclopentadienyl complex with germanium as a bridging atom has been synthesized. Using the established route for the formation of [(η-C5H4)Me2Si(η-C7H6)Ti], [1]silatroticenophane 1, the analogous germylene-bridged derivative [(η-C5H4)Me2Ge(η-C7H6)Ti] (2) has been isolated from the reaction of [(η-C7H7)Ti(η-C5H5)] (troticene) with n-butyllithium/N,N,N‘,N‘-tetram

  合成了一种新型的以锗为桥连原子的ansa-环庚三烯基-环戊二烯基络合物。使用所建立的路径为[（η-C的形成5 ħ 4）Me 2的Si（η-C 7 H ^ 6）钛]，[1] silatroticenophane 1，类似的锗烯-桥接衍生物[（η-C 5 H ^ 4）Me 2的Ge（η-C 7 H ^ 6）的Ti]（2）已被从[（η-C的反应中分离7 ħ 7）的Ti（η-C 5 H ^ 5）]（troticene）与ñ-正丁基锂/ N，N，N ' ，N'-四甲基乙二胺（tmeda）在己烷中的反应，然后用二甲基（二氯）锗烷处理中间体二硫代配合物。[1] Germatroticenophane 2的分离产率高达15-20％，并通过1 H，13 C NMR光谱，元素分析和质谱进行了表征。另外，已经对2的单晶进行了X射线衍射研究，并且与相关的ansa-化合物比较讨论了结构特征。差示扫描量热法示踪2在约
• Cycloheptatrienyl Cyclopentadienyl Titanium Phosphane Ligands in Palladium‐Catalyzed Suzuki–Miyaura Cross‐Coupling Reactions
  作者：Sabrina Tröndle、Alain C. Tagne Kuate、Matthias Freytag、Peter G. Jones、Matthias Tamm

  DOI：10.1002/ejic.201701299

  日期：2017.12.22

  employed as ancillary phosphane ligands in palladium-catalyzed Suzuki-Miyaura coupling between sterically encumbered aryl bromides and aryl boronic acids. The unusually short reaction times indicated rapid generation of catalytically active Pd(0) species, and the reaction of palladium(II) acetate, Pd(OAc)2, with an excess of of the phosphorus ligands afforded linear diphosphane palladium(0) complexes. These

  环庚三烯基-环戊二烯基 (Cht-Cp) 钛夹心络合物 [(η7-C7H7)Ti(η5-C5R5)] (R = H, Me) 与 n-BuLi 的反应，然后用氯磷烷 ClPR'2 (R ' = Cy, tBu) 提供 Cht 取代的膦 [(η7-C7H6PR'2)Ti(η5-C5R5)] (R = H, Me; R' = Cy, tBu)。连同他们之前报道的 Cp 取代类似物 [(η7-C7H7)Ti(η5-C5H4PR2)] (R = Cy, tBu)，这些配合物被用作钯催化的 Suzuki-Miyaura 偶联中的辅助磷烷配体。溴化物和芳基硼​​酸。异常短的反应时间表明催化活性 Pd(0) 物质的快速生成，并且乙酸钯 (II) Pd(OAc) 2 与过量的磷配体的反应提供了线性二膦钯 (0) 配合物。这些反应没有给出磷烷氧化物形成的迹象，并且假设 Cht-Cp 钛夹心部分充当集成还原剂
• Phosphane-Functionalized Cycloheptatrienyl-Cyclopentadienyl Titanium Sandwich Complexes: Phosphorus Ligands with an Integrated Reducing Agent for Palladium(0) Catalyst Generation
  作者：Alain C. Tagne Kuate、Soheila Sameni、Matthias Freytag、Peter G. Jones、Matthias Tamm

  DOI：10.1002/anie.201304252

  日期：2013.8.12

  A picture of (non)innocence: Non‐innocent and bulky phosphanes bearing a reducing cycloheptatrienyl–cyclopentadienyl titanium moiety swiftly convert PdII into Pd0 species at room temperature (see scheme). The resulting complex catalyzes the Suzuki–Miyaura coupling with fast conversion even of sterically hindered aryl bromides.

  （非）纯真的图片：在室温下，带有还原的环庚三烯基–环戊二烯基钛部分的非纯正大块膦会迅速将Pd II转化为Pd 0物种（请参见方案）。生成的络合物催化Suzuki-Miyaura偶联，即使空间受阻的芳基溴化物也能快速转化。
• Transition-Metal Complexes of Diphosphanes Containing the η⁷-Cycloheptatrienyl-η⁵-Cyclopentadienyl Titanium (Troticene) Sandwich Moiety
  作者：Sabrina Tröndle、Thomas Bannenberg、Matthias Freytag、Peter G. Jones、Matthias Tamm

  DOI：10.1021/acs.organomet.9b00606

  日期：2019.11.11

  chloro-bridged complex [(4Cy)Pt(μ-Cl)]2[BArF24]2 (8) or, in the presence of trimethylphosphane (PMe3), the cationic complex [(4Cy)PtCl(PMe3)][BArF24] (9); however, these species did not feature the anticiptated titanium–platinum interactions. An intramolecular redox reaction was observed upon the reaction of 4Cy with cis-[(MeCN)2PtCl2)], affording the titanium(IV)–platinum(0) complex 10 with a bridging

  的夹心复合物的ηDilithiation 7 -cycloheptatrienyl-η 5 -环戊二烯基钛（troticene）与正在存在丁基锂Ñ，Ñ '，Ñ '，Ñ “，Ñ ” -五甲基（PMDTA），并用chlorodialkylphosphanes随后的反应（ CLPR 2）得到diphosphanes [（η 7 -C 7 ħ 6 PR 2）的Ti（η 5 -C 5 H ^ 4 PR 2）]（4 - [R，R =我镨中，Cy，吨卜）。环己基衍生物4 Cy与过渡金属二氯化物的反应提供了络合物[（4 Cy）MCl 2 ]（7 M），该络合物显示四面体（M = Fe，Co Ni，Zn）和方平面（M = Pd ）协调领域。对应的铂配合物的反式与顺式- [（4赛扬）氯铂酸2 ]（反式7的Pt和顺式7的Pt）从的反应中分离的4赛扬与任一反式-或顺式- [（集2）2 PtCl 2 ]，和反式7 Pt缓慢转化为在热力学上更稳定的顺式7
• New heterobimetallic compounds derived from [η5-(dimethylphosphino)cyclopentadienyl]-[η7-(dimethylphosphino)cycloheptatrienyl]titanium
  作者：Masao Ogasa、Marvin D. Rausch、Robin D. Rogers

  DOI：10.1016/0022-328x(91)86474-5

  日期：1991.2

  Treatment of bis(1,5-cyclooctadiene)nickel with 2 equivalents of 2 in toluene at room temperature results in displacement of both COD ligands and formation of a nickel(0) complex [(η5-C5H4PMe2)(η7-C7H6PMe2)Ti]2Ni in 78% yield. The 1H and 31P NMR spectra of these new heterobimetallics have been studied in detail. The crystal structure of [(η5-C5H4PMe2)(η7-C7H6PMe2)Ti]Cr(CO)4 (4) has been determined. It crystallizes

  的dimetalation（η 5 -C 5 H ^ 5）（η 7 -C 7 ħ 7）的Ti用n-BuLi / TMEDA产生（η 5 -C 5 H ^ 4 Li）的（η 5 -C 5 H ^ 4栗）（ η 7 -C 7 ħ 6 Li）的钛·2TMEDA（3中61％的产率作为一个高度空气敏感固体。处理3与我2的PCl得到（η 5 -C 5 H ^ 4 PME 2（η 7 -C 7 H6 PMe 2）Ti（2）为高度对空气敏感的绿色固体，产率为86％。之间的反应2和M（CO）6（M =铬，钼）在回流的二甲苯中结果的异螯合化合物的形成[（η 5 -C 5 H ^ 4 PME 2）（η 7 -C 7 ħ 6 PME 2的Ti ] M（CO）4（M =的Cr，2 Mo）的高收率，而之间的反应2和Fe 2（CO）9相似的条件下产生的非螯合产物[（η 5 -C5 ħ 4 PME 2（η 7 -C 7 ħ

表征谱图