1,1,1-三氟乙酰丙酮钕(III)

1,1,1-三氟乙酰丙酮钕(III) 基本信息
CAS号 37473-67-9 分子式 C15H12F9NdO6
分子量 603.47800 精确质量  600.95700
PSA  78.90000 LogP  4.50750

基本信息 展开↓

CAS号:
37473-67-9
分子式:
C15H12F9NdO6
分子量:
603.47800
中文名称:
1,1,1-三氟乙酰丙酮钕(III)
英文名称:
neodymium(3+),1,1,1-trifluoro-4-oxopent-2-en-2-olate
中文别名:
1,1,1-三氟乙酰丙酮钕(III)
英文别名:
neodymium(3+),1,1,1-trifluoro-4-oxopent-2-en-2-olate;
Neodymium trifluoroacetylacetonate;
1,1,1-trifluoro-4-oxo-2-penten-2-olate
精确分子量/精确质量:
600.95700
极性分子表面积/PSA:
78.90000
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。
贝尔斯坦号/MDL:
MFCD00058831

生产制备方法及用途展开↓

制备方法


将按反应摩尔比计算的三氟乙酰丙酮铵盐的水溶液加到氯化钕的水溶液中去,搅拌,反应液应对石蕊试纸显中性。得到螯合物三氟乙酰丙酮钕沉淀后,滤出,用水洗。置于空气中干燥得粗产品。可用苯重结晶,得到纯的三氟乙酰丙酮钕二水合物。上述产品在五氧化二磷存在下,于室温高真空条件下长时间处理(约70h)可得无水的三氟乙酰丙酮钕。

合成制备方法


将按反应摩尔比计算的三氟乙酰丙酮铵盐的水溶液加到氯化钕的水溶液中去,搅拌,反应液应对石蕊试纸显中性。得到螯合物三氟乙酰丙酮钕沉淀后,滤出,用水洗。置于空气中干燥得粗产品。可用苯重结晶,得到纯的三氟乙酰丙酮钕二水合物。

上述产品在五氧化二磷存在下,于室温高真空条件下长时间处理(约70h)可得无水的三氟乙酰丙酮钕。

用途简介


物化性质展开↓

熔点:
140ºC
沸点:
195.6ºC at 760 mmHg
闪点:
72.1ºC
存储条件/存储方法:

 密封、阴凉、干燥保存

稳定性相关:

规情况下不会分解,没有危险反映。易溶于甲醇,溶于苯。

其它信息:

1.       性状:蓝-粉红色晶体。

2.       密度(g/mL,20 ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):147~149

5.       沸点(ºC,14mm hg): 未确定

6.       沸点(ºC,91kPa):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,25ºC):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:不能溶解的

安全信息展开↓

危险标志:
Xi

毒理性展开↓

生态数据:

通常来说对水是无害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       Neodymium (III) trifluoroacetylacetonate (99.9%-Nd)    
   CAS Registry Number:       37473-67-9    
   Formula:       Nd(CF3COCHCOCH3)3    
   EINECS Number:       none    
   Chemical Family:       metal fluorobeta-diketonate complexes    
   Synonym:       Bis(trifluoroacetylacetonate)neodymium, Bis(1,1,1-trifluoro-2,4-pentandionato)neodymium (III)    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       37473-67-9       100%       2.5mg/m3 (as F)       2.5mg/m3 (as F)    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract.    
   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 the nose, mucous membranes and respiratory tract.    
   Ingestion:       No information on the physiological effects of ingestion.    
   Acute Health Affects:       Irritating to skin, eyes and respiratory tract.    
   Product contains fluorine which under certain conditions of use, decomposition, or metabolism, may generate
   Chronic Health Affects:       fluoride ion, causing, nausea, vomiting, labored breathing, hypocalcaemia, deterioration of bone and tooth    
   structure, kidney and liver damage.
   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:       no data    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, dry powder or foam.    
   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 and full protective clothing.
   Hazardous Combustion and       If involved in a fire this material may emit toxic and corrosive fumes of hydrogen fluoride    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazard.

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

SECTION 7: Handling and Storage
   Handling and Storage:       Store in a cool, dry place in a tightly sealed container.    

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 appropriate chemical resistant gloves and protective clothing.    
   Ventilation:       Material may form a fine dust. 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:       Material may form a fine dust. 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:       bluish-pink xtl.    
   Molecular Weight:       603.48    
   Melting Point:       140-142°    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   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:       none    
   Incompatibility:       strong oxidizing agents    
   Decomposition Products:       carbon monoxide, neodymium salts, hydrogen fluoride, carbonyl fluoride and organic fumes.    

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):       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:5

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积40.1

7.重原子数量:11

8.表面电荷:2

9.复杂度:168

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:1

15.共价键单元数量:2

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