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]cyclooct

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。

安全信息

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。

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。

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
IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL)
Title compound259886-49-287%no datano data
Ammonium sulfate7783-20-213%no datano 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 andIf 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

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