正丁基环戊二烯三氯化锆

正丁基环戊二烯三氯化锆 基本信息
CAS号 329735-75-3 分子式 C9H13Cl3Zr
分子量 318.78300 精确质量  315.91300
PSA  0.00000 LogP  4.65040

基本信息 展开↓

CAS号:
329735-75-3
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分子式:
C9H13Cl3Zr
分子量:
318.78300
中文名称:
正丁基环戊二烯三氯化锆
英文名称:
N-BUTYLCYCLOPENTADIENYLZIRCONIUM TRICHLORIDE
中文别名:
正丁基环戊二烯三氯化锆;
三氯化正丁基环戊二烯锆
英文别名:
N-BUTYLCYCLOPENTADIENYLZIRCONIUM TRICHLORIDE;
n-Butylcyclopentadienylzirkoniumtrichlorid;
n-Butycylopentadienylzirconium Trichloride
精确分子量/精确质量:
315.91300
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: YVTQTAXAROWHJR-UHFFFAOYSA-K

安全信息展开↓

危险类别码:
34
安全说明:
26-36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:

合成路线查看所有的合成路线

  • 73364-10-0

    二(正丁基环戊二烯基)二氯化锆(IV)

  • +

  • 10026-11-6

    氯化锆(IV)

  • ~87%

  • 329735-75-3

    正丁基环戊二烯三氯化锆

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       n-Butylcyclopentadienylzirconium trichloride    
   CAS Registry Number:       329735-75-3    
   Formula:       C4H9(C5H4)ZrCl3    
   EINECS Number:       none    
   Chemical Family:       metallocene    
   Synonym:       Trichloro(n-butylcyclopentadienyl)zirconium (IV)    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       329735-75-3       100%       5mg/m3 (as Zr)       5mg/m3 (as Zr)    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract. May be harmful if swallowed.    
   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 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 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
   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.

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, 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 and toxic fumes.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

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

SECTION 7: Handling and Storage
   Store in a tightly sealed container. Handle and store under an inert atmosphere of nitrogen or argon.
   Handling and Storage:
   Exposure to air may result in degradation of the product.

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:       dark orange solid    
   Molecular Weight:       318.78    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       reacts with water    

SECTION 10: Stability and Reactivity
   Stability:       moisture sensitive (store cold)    
   Hazardous Polymerization:       none    
   Conditions to Avoid:       contact with moisture    
   Incompatibility:       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 from the RTECS files.    
   Carcinogenic Effects:       No data available    
   Mutagenic Effects:       No data available    
   Tetratogenic Effects:       No data available    

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 on the TSCA inventory    
   SARA (Title 313):       not reportable under SARA Title 313    
   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):2.7

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积51.8

7.重原子数量:14

8.表面电荷:0

9.复杂度:331

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:1

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