171058-95-0
171058-95-0结构式
- 常用中文名：4-叔丁基杯[4]芳烃-冠-4-复合体
- 常用英文名：4-tert-butyl-calix[4]arene-crown-4-complex
- CAS号：171058-95-0
- 分子式：C40H48O4
- 分子量：592.80700
- 发布时间：2018-12-06 19:45:31
- 更新时间：2024-01-08 19:52:29
| 中文名 | 4-叔丁基杯[4]芳烃-冠-4-复合体 |
|---|---|
| 英文名 | 4-tert-butyl-calix[4]arene-crown-4-complex |
| 中文别名 | 4-叔丁基杯[4]芳烃-冠醚-4-复合物 |
| 英文别名 |
4-TERT-BUTYLCALIX(4)-CROWN-4
5,11,17,23-Tetrakis(1,1-dimethyl)-25,26-dihydroxy-27,28-crown-4-calix[4]arene 25,27-(3,6-dioxaocta-1,8-diyl)oxy-26,28-dihydroxy-5,11,17,23-tetra-tert-butyl-calix[4]arene 5,11,17,23-Tetrakis(1,1-dimethylethyl)-25,27-(crown-4)-26,28-dihydroxycalix[4]arene p-t-butylcalix[4]crown-4 MFCD02093902 p-tert-butylcalix[4]crown-4 |
| 密度 | 1.069g/cm3 |
|---|---|
| 沸点 | 766.4ºC at 760 mmHg |
| 分子式 | C40H48O4 |
| 分子量 | 592.80700 |
| 闪点 | 417.3ºC |
| 精确质量 | 592.35500 |
| PSA | 36.92000 |
| LogP | 7.72710 |
| 蒸汽压 | 2.48E-24mmHg at 25°C |
| 折射率 | 1.548 |
| 储存条件 | 密闭于阴凉干燥环境中 |
| 稳定性 | 遵照规定使用和储存则不会分解。 |
| 分子结构 | 1、摩尔折射率：无可用 2、 摩尔体积（cm3/mol）：无可用 3、 等张比容（90.2K）：无可用 4、 表面张力（dyne/cm）：无可用 5、 极化率：无可用 |
| 计算化学 | 1、 疏水参数计算参考值（XlogP）：13.1 2、 氢键供体数量：2 3、 氢键受体数量：6 4、 可旋转化学键数量：4 5、 拓扑分子极性表面积（TPSA）：77.4 6、 重原子数量：56 7、 表面电荷：0 8、 复杂度：1080 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 |
| 更多 | 1. 性状：白色结晶性粉末 2. 密度（g/mL,25/4℃）：无可用 3. 相对蒸汽密度（g/mL,空气=1）：无可用 4. 熔点（ºC）：无可用 5. 沸点（ºC,常压）：无可用 6. 沸点（ºC,5.2kPa）：无可用 7. 折射率：无可用 8. 闪点（ºC）：无可用 9. 比旋光度（º）：无可用 10. 自燃点或引燃温度（ºC）：无可用 11. 蒸气压（kPa,25ºC）：无可用 12. 饱和蒸气压（kPa,60ºC）：无可用 13. 燃烧热（KJ/mol）：无可用 14. 临界温度（ºC）：无可用 15. 临界压力（KPa）：无可用 16. 油水（辛醇/水）分配系数的对数值：无可用 17. 爆炸上限（%,V/V）：无可用 18. 爆炸下限（%,V/V）：无可用 19. 溶解性：无可用 |
Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Inhalation: Causes respiratory tract irritation. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. Notes to Physician: Treat symptomatically and supportively. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 171058-95-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystalline powder Color: fine - white to almost white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Not available. Specific Gravity/Density: Molecular Formula: C50H66O6 Molecular Weight: 762.4584 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 171058-95-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-Tert.-Butyl-Calix[4]arene-Crown-4-Complex - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: WGK (Water Danger/Protection) CAS# 171058-95-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 171058-95-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 171058-95-0 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
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生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。
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| 危害码 (欧洲) | Xi |
|---|---|
| 风险声明 (欧洲) | R36/37/38 |
| 安全声明 (欧洲) | S26-S37-S39 |
|
~53%
171058-95-0 |
| 文献：Chawla, Har Mohindra; Hundal, Geeta; Kumar; Singh, Parminder Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2012 , vol. 72, # 3-4 p. 323 - 330 |
|
~56%
171058-95-0 |
| 文献：Gruen, Alajos; Koszegi, Eva; Bitter, Istvan Tetrahedron, 2004 , vol. 60, # 23 p. 5041 - 5048 |
|
~68%
171058-95-0 |
| 文献：Alekseeva, Elena A.; Basok, Stepan S.; Mazepa, Alexander V.; Gren, Andrei I. Mendeleev Communications, 2007 , vol. 17, # 6 p. 330 - 331 |
|
~71%
171058-95-0 |
| 文献：Alekseeva, Elena A.; Basok, Stepan S.; Mazepa, Alexander V.; Gren, Andrei I. Mendeleev Communications, 2007 , vol. 17, # 6 p. 330 - 331 |
|
~%
171058-95-0 |
| 文献：Csokai, Viktor; Gruen, Alajos; Bitter, Istvan Tetrahedron Letters, 2003 , vol. 44, # 25 p. 4681 - 4684 |
|
~%
171058-95-0 |
| 文献：Gruen, Alajos; Koszegi, Eva; Bitter, Istvan Tetrahedron, 2004 , vol. 60, # 23 p. 5041 - 5048 |
|
~%
171058-95-0 |
| 文献：Gruen, Alajos; Koszegi, Eva; Bitter, Istvan Tetrahedron, 2004 , vol. 60, # 23 p. 5041 - 5048 |
