113860-02-9

• 常用中文名：三(乙腈)五甲基环戊二烯基三氟甲磺酸钌(II)
• 常用英文名：TRIS(ACETONITRILE)PENTAMETHYLCYCLOPENTADIENYLRUTHENIUM (II) TRIFLUOROMETHANESULFONATE
• CAS号：113860-02-9
• 分子式：C₁₇H₂₄F₃N₃O₃RuS-
• 分子量：508.52100
• 发布时间：2018-11-24 06:30:29
• 更新时间：2024-01-14 19:00:41

名称

• 中文名: 三(乙腈)五甲基环戊二烯基三氟甲磺酸钌(II)
• 英文名: acetonitrile,1,2,3,4,5-pentamethylcyclopentane,ruthenium,trifluoromethanesulfonate

物化性质

• 分子式: C₁₇H₂₄F₃N₃O₃RuS-
• 分子量: 508.52100
• 精确质量: 509.05300
• PSA: 136.95000
• LogP: 5.69384
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  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:

  1.疏水参数计算参考值（XlogP）:6.8

  2.氢键供体数量:6

  3.氢键受体数量:13

  4.可旋转化学键数量:7

  5.互变异构体数量:795

  6.拓扑分子极性表面积219

  7.重原子数量:61

  8.表面电荷:0

  9.复杂度:1650

  10.同位素原子数量:0

  11.确定原子立构中心数量:9

  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:3

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  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

MSDS

Section 1: Product Identification Chemical Name:Tris(acetonitrile)pentamethylcyclopentadienylruthenium (II) trifluoromethanesulfonate, min. 98% CAS Registry Number:113860-02-9 Formula:[Ru(C10H15)(CH3CN)3]+CF3SO3- EINECS Number:none Chemical Family:organometallic complex Synonym:pentamethylcyclopentadienyl-tris(acetonitrile)ruthenium (II) trifluoromethanesulfonate Section 2: Composition and Information on Ingredients IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL) Title compound113860-02-9100%no datano 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, inhalation, skin, eyes Eye Contact:Causes irritation of the eyes. Skin Contact:Causes irritation of the skin. Inhalation:Dust is irritating to the nose, mucous membranes and respiratory tract. Ingestion:No specific information is available on the physiological effects of ingestion. May be harmful if swallowed. Acute Health Affects:Irritating to skin, eyes and respiratory tract. May be harmful if swallowed. Chronic Health Affects:No information 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, dry powder or foam If involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure self-contained Special Fire Fighting Procedures: breathing apparatus and full protective clothing. Hazardous Combustion andIf involved in a fire, this material may emit 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 The material will degrade on prolonged exposure to air. Store cold. Handle under an inert atmosphere of Handling and Storage: nitrogen or argon. Keep bottle tightly sealed and 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: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:orange powder Molecular Weight:508.52 Melting Point:no data Boiling Point:no data Vapor Pressure:no data Specific Gravity:no data Odor:not determined Solubility in Water:hygroscopic SECTION 10: Stability and Reactivity Stability:air sensitive (store cold) Hazardous Polymerization:no hazardous polymerization Conditions to Avoid:Contact with air. This material may degrade on prolonged exposure to air and moisture. Incompatibility:oxidizing agents, halogens and active metals. Decomposition Products:carbon monoxide, carbon dioxide, organic fumes, phosphorous pentoxide and ruthenium 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

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26

合成路线

126821-58-7 ~93% 113860-02-9

文献：Fagan, Paul J.; Ward, Michael D.; Caspar, Jonathan V.; Calabrese, Joseph C.; Krusic, Paul J. Journal of the American Chemical Society, 1988 , vol. 110, p. 2981 - 2983

126821-58-7 2923-28-6 75-05-8 ~96% 113860-02-9

文献：Fagan, Paul J.; Ward, Michael D.; Calabrese, Joseph C. Journal of the American Chemical Society, 1989 , vol. 111, # 5 p. 1698 - 1719

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