Cucurbit[5]uril

  • 基本信息
  • 物化性质
  • 毒理性
  • MSDS
  • 结构与计算化学

Cucurbit[5]uril 基本信息

中文名称:
Cucurbit[5]uril 
中文别名:
葫芦[5]脲;
葫芦脲[5] 
英文名称:
1H,4H,12H,15H-2,14:3,13-Dimethano-5H,6H,7H,8H,9H,10H,11H,16H,17H,18H,19H,20H,21H,22H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,13,14,15a,16a,17a,18a,19a,20a,21a,22a-eicosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno[1',6':5,6,7]cycloocta[1,2,3-cd:1',2',3'-gh]pentalene-1,4,6,8,10,12,15,17,19,21-decone,decahydro-, stereoisomer
英文别名:
CUCURBIT[5]URIL;
CUCURBIT(5)URIL FREE BASE;
CUCURBIT[5]URIL (CB[5]) AMMONIUM SULFATE HYDRATE 
CAS No.:
259886-49-2
分 子 式:
C30H30N20O10
分 子 量:
830.69
精确分子量:
830.24500
PSA:
235.50000
MDL:
MFCD03456499
InChI:
InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H
分子结构式:
SDS:
查看

Cucurbit[5]uril 物化性质

密度:
2.62
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。

稳定性相关:

指定条件下稳定,远离氧化物。

其它信息:

1.       性状:固体。

2.       密度(g/mL,25/4):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):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:未确定

Cucurbit[5]uril 毒理性

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。

Cucurbit[5]uril MSDS


Section 1: Product Identification
   Chemical Name:       Cucurbit[5]uril (CB[5]) ammonium sulfate hydrate, 99+%    
   CAS Registry Number:       259886-49-2    
   Formula:       C30H30N20O10.(NH4)2SO4.xH2O    
   EINECS Number:       none    
   Chemical Family:       macrocyclic compounds    
   Synonym:       CB[5]    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       259886-49-2       87%       no data       no data    
   Ammonium sulfate       7783-20-2       13%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract.    
   Primary Routes of Exposure:       Ingestion, inhalation, eyes    
   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 available on the physiological effects of ingestion. May be harmful if swallowed.    
   Acute Health Affects:       Irritating to skin, eyes and respiratory tract.    
   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 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 in a cool, dry, well-ventilated area.    

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:       white powder    
   Molecular Weight:       962.83    
   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:       oxidizing agents, active metals, strong bases    
   Decomposition Products:       carbon monoxide, carbon dioxide and organic fumes.    

SECTION 11: Toxicological Information
   Title compound: No information available in the RTECS files. Ammonium sulfate: Oral (man); TDLo: 1500
   RTECS Data:       mg/kg. Oral (rat); LD50: 2840 mg/kg. Oral (mouse); LD50: 640 mg/kg. Intraperitoneal (mouse); LD50: 610    
   mg/kg. Oral (mammal-domestic); LDLo: 3500 mg/kg.
   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:       Title compound: Not listed in the TSCA inventory.    
   SARA (Title 313):       Not regulated under SARA 313    
   Second Ingredient:       Listed in the TSCA inventory. Not regulated under SARA 313.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

Cucurbit[5]uril 分子结构与计算化学数据

计算化学数据

1、   疏水参数计算参考值(XlogP):

2、   氢键供体数量:

3、   氢键受体数量:

4、   可旋转化学键数量:

5、   拓扑分子极性表面积(TPSA):

6、   重原子数量:

7、   表面电荷:

8、   复杂度:

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

 

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