六氟-2,4-乙酰丙酮钕(III)二水合物

六氟-2,4-乙酰丙酮钕(III)二水合物 基本信息
CAS号 47814-18-6 分子式 C15H7F18NdO8
分子量 801.42300 精确质量  798.89300
PSA  97.36000 LogP  6.00610

基本信息 展开↓

CAS号:
47814-18-6
分子式:
C15H7F18NdO8
分子量:
801.42300
中文名称:
六氟-2,4-乙酰丙酮钕(III)二水合物
英文名称:
NEODYMIUM HEXAFLUOROPENTANEDIONATE, DIHYDRATE
中文别名:
六氟-2,4-乙酰丙酮钕(III)二水合物;
六氟乙酰丙酮钕(III)二水合物
英文别名:
NEODYMIUM HEXAFLUOROPENTANEDIONATE, DIHYDRATE;
NEODYMIUM HEXAFLUOROACETYLACETONATE DIHYDRATE
精确分子量/精确质量:
798.89300
极性分子表面积/PSA:
97.36000
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:
MFCD00167152

生产制备方法及用途展开↓

制备方法


将化学计量的六氟乙酰丙酮溶在适量的乙醚中,滴加氨水并搅拌,使生成六氟乙酰丙酮铵。氨水不要过量。在制得的六氟乙酰丙酮铵乙醚溶液中,加入计算量的氯化钕水溶液,搅拌使之反应,生成的六氟乙酰丙酮钕螯合物被提取到醚层中。分出醚层,用无水硫酸钠干燥后,蒸去乙醚,得到六氟乙酰丙酮钕粗产品。可用水-甲醇(9∶1)混合溶剂或苯重结晶纯化。得到的产品可能是二水合或三水合六氟乙酰丙酮钕。若将水合六氟乙酰丙酮钕在P2O5存在下于27Pa(0.02mmHg)压力下干燥72h,可得到无水产品。无水产品在空气中放置短时间后,又会吸收潮气,形成水合物。

合成制备方法


将化学计量的六氟乙酰丙酮溶在适量的乙醚中,滴加氨水并搅拌,使生成六氟乙酰丙酮铵。氨水不要过量。在制得的六氟乙酰丙酮铵乙醚溶液中,加入计算量的氯化钕水溶液,搅拌使之反应,生成的六氟乙酰丙酮钕螯合物被提取到醚层中。分出醚层,用无水硫酸钠干燥后,蒸去乙醚,得到六氟乙酰丙酮钕粗产品。可用水-甲醇(9∶1)混合溶剂或苯重结晶纯化。得到的产品可能是二水合或三水合六氟乙酰丙酮钕。若将水合六氟乙酰丙酮钕在P2O5存在下于27Pa(0.02mmHg)压力下干燥72h,可得到无水产品。无水产品在空气中放置短时间后,又会吸收潮气,形成水合物。

用途简介


物化性质展开↓

沸点:
70ºC at 760mmHg
闪点:
30.8ºC
存储条件/存储方法:

 密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应。溶于乙醚、甲醇。文献报道三水合物亦为淡紫色晶体,熔点115~121℃(分解)。

其它信息:

1.       性状:淡紫色晶体,具吸湿性。

2.       密度(g/mL,25ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):141~142

5.       沸点(ºC):未确定

6.       沸点(ºC,3mm hg):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC): 未确定

11.    蒸气压(kPa,20ºC):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

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,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) hexafluoroacetylacetonate dihydrate (99.9%-Nd) (REO)    
   CAS Registry Number:       47814-18-6    
   Formula:       Nd(CF3COCHCOCF3)3.2H2O    
   EINECS Number:       none    
   Chemical Family:       metal fluorobeta-diketonate complexes    
   Synonym:       Tris-hexafluoroacetylacetonate)neodymium; tris(1,1,1,5,5,5-hexafluoro-2,4-pentandionato)neodymium    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       47814-18-6       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 vermiculite or sodium carbonate 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:       purple xtl.    
   Molecular Weight:       765.39 (801.42)    
   Melting Point:       no data    
   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:24

4.可旋转化学键数量:0

5.互变异构体数量:4

6.拓扑分子极性表面积102

7.重原子数量:40

8.表面电荷:0

9.复杂度:726

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:4

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