12129-51-0

• 常用中文名：二(环戊二烯基)二羰基钛(II)
• 常用英文名：dicarbonylbis(cyclopentadienyl)titanium(ii)
• CAS号：12129-51-0
• 分子式：C₁₂H₁₀O₂Ti
• 分子量：234.07400
• 相关类别： 有机原料 有机金属类化合物 有机钛
• 发布时间：2018-03-30 08:00:00
• 更新时间：2024-06-14 20:54:08

• 二羰基二茂钛中钛的化合价为+2价，很容易失去两个电子变为更稳定的+4价钛，因此二羰基二茂钛具有还原活性，能够实现亚砜化合物的脱氧反应，芳基醛化合物的还原偶联反应以及实现炔烃的还原。

  二羰基二茂钛能够很容易实现亚砜化合物的脱氧反应，并且不会伴随有副产物，因而产率很高。通常，烷基和芳基亚砜在二羰基二茂钛的还原下能够获得产率80%以上的脱氧产物 (式1)。

  

  二羰基二茂钛还能实现芳基醛的还原偶联，高产率地得到二苯乙烯化合物 (式2)。反应经历了pinacol中间体，在反应中也能够检测到少量的剩余pinacol副产物。

  

  在二羰基二茂钛催化下，末端炔能够发生末端氢化反应得到末端烯烃，如1-戊炔能被还原为1-戊烯，1-己炔能被还原为1-己烯 (式3，式4)。芳基炔在二羰基二茂钛催化下则能被还原为芳基乙烷，如苯乙炔被还原为苯基乙烷 (式5)。

  

名称

• 中文名: 二羰基双(环戊二烯基)钛
• 英文名: bis(oxomethylidene)titanium,cyclopenta-1,3-diene
• 中文别名: 羰基双(环茂二烯基)钛
• 英文别名: MFCD00143762

物化性质

• 沸点: 60ºC/0.001mm
• 熔点: 90ºC
• 分子式: C₁₂H₁₀O₂Ti
• 分子量: 234.07400
• 闪点: 60°C/0.001mm subl.
• 精确质量: 234.01600
• LogP: 1.62700
• 外观性状: crystal | red
• 储存条件:

  常温密闭避光，通风干燥处

• 稳定性:

  1.常温常压下稳定

  避免的物料 氧化物 水分/潮湿 热

  2.可自燃，必须在惰性气氛下保存和操作使用。

• 水溶解性: Insoluble in water.
• 分子结构:

  1、摩尔折射率：无可用的

  2、摩尔体积（cm³/mol）：无可用的

  3、等张比容（90.2K）：无可用的

  4、表面张力（dyne/cm）：无可用的

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：无可用的

  7、单一同位素质量：234.016027 Da

  8、标称质量：234 Da

  9、平均质量：234.0736 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:0

  5.互变异构体数量:无

  6.拓扑分子极性表面积34.1

  7.重原子数量:15

  8.表面电荷:-2

  9.复杂度:333

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:3

• 更多:

  1. 性状：未确定

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：90

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，0.001mmHg）：60

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（20ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：溶于大多数有机溶剂，但会与氯仿和二氯甲烷反应。

MSDS

Section 1: Product Identification Chemical Name:Bis(cyclopentadienyl)dicarbonyl titanium(II), min. 98% CAS Registry Number:12129-51-0 Formula:(C5H5)2Ti(CO)2 EINECS Number:none Chemical Family:metallocene Titanium, bis[(1,2,3,4,5-.eta.)-2,4-cyclopentadiene-1-yl]dicarbonyl, Dicarbonylbiscyclopentadienyl titanium, Synonym: Titanocene dicarbonyl Section 2: Composition and Information on Ingredients IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL) Title Compound12129-51-0100%no datano data Section 3: Hazards Identification Emergency Overview:No particular hazard associated with this material. Primary Routes of Exposure:Ingestion Eye Contact:May cause slight to mild irritation of the eyes. Skin Contact:May cause slight to mild irritation of the skin. Inhalation:May be irritating to the nose, mucous membranes and respiratory tract. Ingestion:No information on the physiological effects of ingestion. Acute Health Affects:May be irritating to skin, eyes and respiratory tract. Chronic Health Affects:No information available on long-term chronic effects. NTP:No IARC:No OSHA:No 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 in Inhalation: 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. SECTION 5: Fire Fighting Measures Flash Point:no data Autoignition Temperature:no data Explosion Limits:no data Extinguishing Medium:carbon dioxide or dry powder If this product is involved in a fire, firefighters should be equipped with NIOSH approved positive pressure Special Fire Fighting Procedures: self-contained breathing apparatus. Hazardous Combustion andIf involved in a fire this product may emit toxic and corrosive fumes. Decomposion Products: Unusual Fire or Explosion Hazards: Flammable solid SECTION 6: Accidental Release Measures Spill and Leak Procedures:Remove sources of ignition. do not raise dust. sweep up the solids and dispose of properly. SECTION 7: Handling and Storage Handle and store the material under an inert atmosphere of nitrogen or argon. Keep away from heat and Handling and Storage: moisture. 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. SECTION 9: Physical and Chemical Properties Color and Form:red xtl Molecular Weight:234.09 Melting Point:no data Boiling Point:no data Vapor Pressure:no data Specific Gravity:no data Odor:not determined Solubility in Water:insoluble SECTION 10: Stability and Reactivity Stability:air sensitive Hazardous Polymerization:No hazardous polymerization. Conditions to Avoid:none Incompatibility:oxidizing agent Decomposition Products:carbon monoxide, carbon dioxide, titanium oxide and organic fumes. 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 SECTION 12: Ecological Information Ecological Information:No information available SECTION 13: Disposal Considerations Disposal:Dispose of according to local, state and federal regulations. SECTION 14: Transportation Shipping Name (CFR):Flammable solids, Organic, N.O.S. Hazard Class (CFR):4.1 Additional Hazard Class (CFR):NA Packaging Group (CFR):II UN ID Number (CFR):UN# 1325 Shipping Name (IATA):Flammable solid, Organic, N.O.S. Hazard Class (IATA):4.1 Additional Hazard Class (IATA):NA Packaging Group (IATA):II UN ID Number (IATA):UN# 1325 SECTION 15: Regulatory Information TSCA:Not listed in the TSCA inventory. SARA (Title 313):Title compound not listed Second Ingredient:none SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

安全

• 危害码 (欧洲): T+
• 风险声明 (欧洲): 20/21/22-36/37/38-40
• 安全声明 (欧洲): 26-36/37/39
• 危险品运输编码: UN3466
• 包装等级: II
• 危险类别: 6.1

制备

在CO气氛下由二氯二茂钛与汞齐反应而来。