双(2,2,6,6-四甲基-3,5-庚二酮酸根)(1,5-环辛二烯)钌(II)

双(2,2,6,6-四甲基-3,5-庚二酮酸根)(1,5-环辛二烯)钌(II) 基本信息
CAS号 329735-79-7 分子式 C30H50O4Ru
分子量 575.78600 精确质量  576.27500
PSA  52.60000 LogP  8.40260

基本信息 展开↓

CAS号:
329735-79-7
3D弹球模型:
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分子式:
C30H50O4Ru
分子量:
575.78600
中文名称:
双(2,2,6,6-四甲基-3,5-庚二酮酸根)(1,5-环辛二烯)钌(II)
英文名称:
cyclooctane,(E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one,ruthenium
中文别名:
双(2,2,6,6-四甲基-3,5-庚二酮酸根)(1,5-环辛二烯)钌(II)
英文别名:
cyclooctane,(E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one,ruthenium;
Ru(cod)(tmhd)2;
bis(2,2,6,6-tetramethyl-3,5-heptanedionato)(1,5-cyclooctadiene)ruthenium;
BIS(2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONATO)(1,5-CYCLOOCTADIENE)RUTHENIUM(II)
精确分子量/精确质量:
576.27500
极性分子表面积/PSA:
52.60000
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: YPPUBFLQUGIJMD-KEUNEWJHSA-N

物化性质展开↓

熔点:
187-190ºC
沸点:
220ºC
其它信息:

1.      性状:未确定

2.      密度(g/mL20ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):187-190

5.      沸点(ºC,常压):220

6.      沸点(ºC12mmHg):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(kPa,):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:未确定

安全信息展开↓

危险类别码:
36/37/38
安全说明:
26-36/37/39

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)(1,5-cyclooctadiene)ruthenium (II), 99% (99.9%-Ru)    
   CAS Registry Number:       329735-79-7    
   Formula:       (C11H19O2)2(C8H12)Ru    
   EINECS Number:       none    
   Chemical Family:       metal beta-diketonate complexes    
   Synonym:       Dipivaloylmethane, ruthenium cyclooctadiene complex    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       329735-79-7       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to the respiratory tract, skin and eyes. May be harmful if swallowed.    
   Primary Routes of Exposure:       Ingestion    
   Eye Contact:       Causes slight to mild irritation of the eyes.    
   Skin Contact:       Causes slight to mild irritation of the skin.    
   Inhalation:       Irritating to skin, eyes and respiratory tract.    
   Ingestion:       No information on the physiological effects of ingestion.    
   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 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 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
   Handling and Storage:       Store in a tightly sealed container. Keep away from heat and direct sunlight.    

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 in form of fine dust and ventilation is not available a respirator should be worn. The use of respirators
   Respirator:
   requires a 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:       yellow-orange microxtl.    
   Molecular Weight:       575.8    
   Melting Point:       187-190°    
   Boiling Point:       dec.220° subl.100°/.05mm    
   Vapor Pressure:       subl. 100°/0.05mm    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       Very strong oxidizing agents such as nitric acid may produce toxic volatile ruthenium tetroxide.    
   Incompatibility:       strong oxidizing agents, strong mineral acids    
   Decomposition Products:       carbon dioxide, carbon monoxide, organic fumes, and ruthenium compounds.    

SECTION 11: Toxicological Information
   RTECS Data:       No information available in 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 in 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:

6、   拓扑分子极性表面积(TPSA):43.4

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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