双(四甲基环戊二烯基)二氯化锆

双(四甲基环戊二烯基)二氯化锆 基本信息
CAS号 119445-90-8 分子式 C18H26Cl2Zr
分子量 404.52900 精确质量  402.04600
PSA  0.00000 LogP  6.54280

基本信息 展开↓

CAS号:
119445-90-8
3D弹球模型:
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分子式:
C18H26Cl2Zr
分子量:
404.52900
中文名称:
双(四甲基环戊二烯基)二氯化锆
英文名称:
1,2,3,5-tetramethylcyclopenta-1,3-diene,zirconium(4+),dichloride
中文别名:
双(四甲基环戊二烯基)二氯化锆
英文别名:
1,2,3,5-tetramethylcyclopenta-1,3-diene,zirconium(4+),dichloride;
1,3-Cyclopentadiene,1,2,3,4-tetramethyl-,zirconium complex
精确分子量/精确质量:
402.04600
极性分子表面积/PSA:
0.00000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
The Key: MAALGNWGAOOGNY-UHFFFAOYSA-L

物化性质展开↓

其它信息:

1.        性状:未确定

2.         密度(g/mL,20):未确定

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):未确定

5.         沸点(ºC,常压):未确定

6.         沸点(ºC,KPa):未确定

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(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):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:未确定

安全信息展开↓

安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 10026-11-6

    氯化锆(IV)

  • +

  • 87781-76-8

    lithium tetramethylcyclopentadienide

  • ~60%

  • 119445-90-8

    双(四甲基环戊二烯基)二氯化锆

  • 134939-45-0

    bis(tetramethylcyclopentadienyl)dimethyltin

  • +

  • 10026-11-6

    氯化锆(IV)

  • ~57%

  • 119445-90-8

    双(四甲基环戊二烯基)二氯化锆

  • 10026-11-6

    氯化锆(IV)

  • ~53%

  • 119445-90-8

    双(四甲基环戊二烯基)二氯化锆

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       Bis(tetramethylcyclopentadienyl)zirconium dichloride, min. 97%    
   CAS Registry Number:       119445-90-8    
   Formula:       [(CH3)4C5H]2ZrCl2    
   EINECS Number:       none    
   Chemical Family:       metallocene    
   Synonym:       Zirconium, bis[1,2,3,4,5-.ete.)-1,2,3,4-tetramethyl-2,4-cyclopentadiene-1-yl]dichloro    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       119445-90-8       100%       5mg/m3 (as Zr)       5mg/m3 (as Zr)    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin and eyes. May be irritating to respiratory tract.    
   Primary Routes of Exposure:       skin, eyes, ingestion    
   Eye Contact:       Causes moderate irritation of the eyes.    
   Skin Contact:       Causes moderate irritation of the eyes.    
   Inhalation:       May be irritating to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No information on the physiological effects of ingestion.    
   Exposure to moisture slowly produces hydrochloric acid. Irritating to skin, eyes. May be irritating to the
   Acute Health Affects:
   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:       none    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, foam 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 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.

SECTION 6: Accidental Release Measures
   Small spills can be mixed with calcium carbonate, sodium bicarbonate or other appropriate acid neutralizing
   Spill and Leak Procedures:
   non combustible solid and swept up.

SECTION 7: Handling and Storage
   The material will degrade on prolonged exposure to moisture. Keep bottle tightly sealed and away from heat
   Handling and Storage:
   and light. Handle in a dry atmosphere.

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:       off-white powder    
   Molecular Weight:       404.53    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       may have an acidic odor    
   Solubility in Water:       reacts with water    

SECTION 10: Stability and Reactivity
   Stability:       moisture-sensitive solid    
   Hazardous Polymerization:       No hazardous polymerization.    
   Conditions to Avoid:       exposure to moisture    
   Incompatibility:       water, strong oxidizing agents    
   Decomposition Products:       carbon dioxide, carbon monoxide, hydrogen chloride, organic fumes and zirconium oxide    

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):       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    

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

分子结构与计算化学数据展开↓

计算化学数据


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0

7.重原子数量:21

8.表面电荷:0

9.复杂度:414

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:2

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:5

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