乙酰丙酮铪

乙酰丙酮铪 基本信息
CAS号 17475-67-1 分子式 C20H28HfO8
分子量 574.92200 精确质量  576.12500
PSA  105.20000 LogP  3.84040

基本信息 展开↓

CAS号:
17475-67-1
分子式:
C20H28HfO8
分子量:
574.92200
中文名称:
乙酰丙酮铪
英文名称:
Hafnium(Ⅳ) acetylacetonate
中文别名:
乙酰丙酮铪;
2,4-戊二酮酸铪
英文别名:
Hafnium(Ⅳ) acetylacetonate;
HAFNIUM(IV) 2,4-PENTANEDIONATE
精确分子量/精确质量:
576.12500
极性分子表面积/PSA:
105.20000
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:
MFCD00044997
InChI:
InChI=1/4C5H8O2.Hf/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;/q;;;;+4/p-4/b4*4-3-;

生产制备方法及用途展开↓

制备方法


将HfO2溶于氢氟酸中,同硝酸一起蒸干,将固体物质溶于水中、制得金属盐的水溶液。按照Hf(acac)4的组成,将化学计量的乙酰丙酮溶于苯中,制得乙酰丙酮的有机溶液。将上述水溶液和有机溶液混合,在激烈搅拌下,慢慢滴加稀NaOH水溶液,使溶液pH值达到一适当值(通常5~7)。络合物从有机相中析出。然后用无水苯或其他有机溶剂进行重结晶。

合成制备方法


将HfO2溶于氢氟酸中,同硝酸一起蒸干,将固体物质溶于水中、制得金属盐的水溶液。

按照Hf(acac)4的组成,将化学计量的乙酰丙酮溶于苯中,制得乙酰丙酮的有机溶液。

将上述水溶液和有机溶液混合,在激烈搅拌下,慢慢滴加稀NaOH水溶液,使溶液pH值达到一适当值(通常5~7)。络合物从有机相中析出。然后用无水苯或其他有机溶剂进行重结晶。

用途简介


物化性质展开↓

熔点:
193ºC
沸点:
82ºC/.001mmHg
存储条件/存储方法:

常温密闭避光,通风干燥

稳定性相关:

常温常压下稳定

避免的物料:水分/潮湿 氧化物。溶于苯和四氯化碳。

其它信息:

1.       性状:白色斜十二面型晶体或白色粉末。

2.       密度(g/mL,25/4℃):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):193

5.       沸点(ºC,常压):不确定

6.       沸点(ºC, 0.001mmHg):82

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
S26-S36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:

毒理性展开↓

生态数据:

通常对水是不危害的,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:       Hafnium (IV) acetylacetonate, min. 96%    
   CAS Registry Number:       17475-67-1    
   Formula:       Hf(CH3COCHCOCH3)4    
   EINECS Number:       none    
   Chemical Family:       metal beta-diketonate complexes    
   Synonym:       Tetrakis(acetylacetonato)hafnium (IV), Hafnium acetylacetonate Tetrakis(2,4-pentanedionato)hafnium (IV)    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       17475-67-1       100%       no data       no data    

Section 3: Hazards Identification
   No particular hazard associated with this material. No specific information available on the acute or chronic
   Emergency Overview:
   health effects of this material.
   Primary Routes of Exposure:       Ingestion    
   Eye Contact:       May cause slight to mild irritation of the eyes    
   Skin Contact:       May cause slight to mild irritation of the skin.    
   Inhalation:       May be irritating to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No information on the physiological effects of ingestion.    
   Acute Health Affects:       May be 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:       none    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, foam or dry powder    
   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/noxious organic 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 clothes and gloves. Consult glove manufacturer to determine the proper type of glove.    
   Ventilation:       If possible, handle the material in an efficient fume hood.    
   Respirator:       No respirator required.    
   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:       white to off-white powder    
   Molecular Weight:       574.93    
   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 solid    
   Hazardous Polymerization:       none    
   Conditions to Avoid:       none    
   Incompatibility:       strong oxidizing agents    
   Decomposition Products:       carbon dioxide, carbon monoxide, organic fumes and hafnium oxide.    

SECTION 11: Toxicological Information
   RTECS Data:       No information available from 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 on 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):无

2.氢键供体数量:1

3.氢键受体数量:6

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积138

7.重原子数量:18

8.表面电荷:0

9.复杂度:385

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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