[6-(二叔丁基膦亚甲基)-2-(N,N-二乙基氨基甲基)-1,6-二氢吡啶]羰基氢化钌

[6-(二叔丁基膦亚甲基)-2-(N,N-二乙基氨基甲基)-1,6-二氢吡啶]羰基氢化钌 基本信息
CAS号 863971-63-5 分子式 C20H35N2OPRu
分子量 451.54800 精确质量  452.15300
PSA  21.76000 LogP  4.64480

基本信息 展开↓

CAS号:
863971-63-5
3D弹球模型:
立即前往扯扯看
分子式:
C20H35N2OPRu
分子量:
451.54800
中文名称:
[6-(二叔丁基膦亚甲基)-2-(N,N-二乙基氨基甲基)-1,6-二氢吡啶]羰基氢化钌
英文名称:
Carbonylhydrido[6-(di-t-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(II), min. 98% Milstein Catalyst
中文别名:
[6-(二叔丁基膦亚甲基)-2-(N,N-二乙基氨基甲基)-1,6-二氢吡啶]羰基氢化钌;
米尔斯坦催化剂;
三(三苯基膦)羰基氢-[6]-2-(N-2-二乙胺基甲基咪唑)-1,6-二氢]盐(Ⅱ)
英文别名:
Carbonylhydrido[6-(di-t-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(II), min. 98% Milstein Catalyst;
Milstein Catalyst
精确分子量/精确质量:
452.15300
极性分子表面积/PSA:
21.76000
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: CYXMUFURMPCJIX-FDRCHMJRSA-N

物化性质展开↓

存储条件/存储方法:

 

 密封于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

合成路线查看所有的合成路线

  • 1382487-77-5

    1382487-77-5

  • 863971-63-5

    [6-(二叔丁基膦亚甲基)-2-(N,N-二乙基氨基甲基)-1,6-二氢吡啶]羰基氢化钌

  • +

  • 1382487-79-7

    1382487-79-7

  • 1448532-81-7

    1448532-81-7

  • 863971-63-5

    [6-(二叔丁基膦亚甲基)-2-(N,N-二乙基氨基甲基)-1,6-二氢吡啶]羰基氢化钌

  • +

  • 120-92-3

    环戊酮

  • 1448532-82-8

    1448532-82-8

  • 863971-63-5

    [6-(二叔丁基膦亚甲基)-2-(N,N-二乙基氨基甲基)-1,6-二氢吡啶]羰基氢化钌

  • +

  • 100-52-7

    苯甲醛

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓


Section 1: Product Identification
   Carbonylhydrido[6-(di-t-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(I
   Chemical Name:
   I), min. 98% Milstein Catalyst
   CAS Registry Number:       863971-63-5    
   Formula:       C20H35N2OPRu    
   EINECS Number:       none    
   Chemical Family:       organometallic complex    
   Carbonylhydrido[2-(N,N-diethylaminomethyl)-6-(di-t-butylphosphanomethylene)-1,6-dihydropyridine]ruthenium
   Synonym:
   (II), min. 98%

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       863971-63-5       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract    
   Primary Routes of Exposure:       Inhalation, skin, eyes    
   Eye Contact:       Causes slight to mild irritation of the eyes.    
   Skin Contact:       Causes irritation to the skin    
   Inhalation:       Causes irritation 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:       not applicable    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, dry chemical 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 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 vermiculite, sodium carbonate or other suitable non-combustible adsorbent and
   Spill and Leak Procedures:
   swept up.

SECTION 7: Handling and Storage
   Handling and Storage:       Store cold, in a tightly sealed container, under an inert atmosphere of nitrogen or argon.    

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.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       red-black solid    
   Molecular Weight:       451.55    
   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, store cold    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       oxidizing agents, halogens and active metals    
   Decomposition Products:       carbon monoxide, carbon dioxide, ruthenium 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):       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↓

分子结构数据


1摩尔折射率:无可用

2、   摩尔体积(cm3/mol):无可用       

3、   等张比容(90.2K):无可用

4、   表面张力(dyne/cm):无可用

5、   极化率:无可用

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:3

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积5.2

7.重原子数量:25

8.表面电荷:0

9.复杂度:439

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:1

14.不确定化学键立构中心数量:0

15.共价键单元数量:4

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