葫芦脲 水合物 | 80262-44-8

• 物质功能分类: 催化剂及助剂 - 聚合物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 中文名称: 葫芦脲 水合物
• 中文别名: 瓜环葫芦脲CB[6]；瓜环葫芦脲；葫芦[6]脲十二水合物；葫芦脲[6]；葫芦脲；葫芦脲水合物；瓜环葫芦脲 CB[6]
• 英文名称: cucurbituril
• 英文别名: cucurbit[6]uril；CB[6]；3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone
• CAS: 80262-44-8
• 化学式: C₃₆H₃₆N₂₄O₁₂
• 分子量: 996.835
• InChiKey: MSBXTPRURXJCPF-UHFFFAOYSA-N

物化性质

• 熔点：
  ~470 °C
• 密度：
  2.66±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -6.8
• 重原子数：
  72
• 可旋转键数：
  0
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  283
• 氢给体数：
  0
• 氢受体数：
  12

安全信息

• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温

SDS

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Section 1: Product Identification
Chemical Name: Cucurbit[6]uril (CB[6]) hydrate, 99+%
CAS Registry Number: 80262-44-8
Formula: C36H36N24O12.xH2O
EINECS Number: none
Chemical Family: macrocyclic compounds
Synonym: CB[6]

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title compound 80262-44-8 100% no data no data

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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

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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.

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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.

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SECTION 6: Accidental Release Measures
Spill and Leak Procedures: Small spills can be mixed with vermiculite or sodium carbonate and swept up.

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SECTION 7: Handling and Storage
Handling and Storage: Store in a tightly sealed container. Keep in a cool, dry, well-ventilated area.

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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.

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SECTION 9: Physical and Chemical Properties
Color and Form: white powder
Molecular Weight: 996.82
Melting Point: no data
Boiling Point: no data
Vapor Pressure: no data
Specific Gravity: no data
Odor: none
Solubility in Water: insoluble

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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, carbon dioxide, nitrogen oxides, and organic fumes

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SECTION 11: Toxicological Information
RTECS Data: No information available in the RTECS files.
Carcinogenic Effects: no data
Mutagenic Effects: no data
Tetratogenic Effects: no data

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SECTION 12: Ecological Information
Ecological Information: No information available

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SECTION 13: Disposal Considerations
Disposal: Dispose of according to local, state and federal regulations.

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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

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SECTION 15: Regulatory Information
TSCA: Not listed in the TSCA inventory
SARA (Title 313): Not regulated under SARA 313
Second Ingredient: none

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

葫芦脲（CB[n\）是一类在分子识别方面具有潜在应用价值的工具分子。近年来，通过已开发的CB[n]功能性客体分子及外部刺激响应原理的核酸超分子研究，已经在多个领域取得了实际应用。

反应信息

• 作为反应物：
  描述：

  葫芦脲 水合物 在 ammonium persulfate 、 水 作用下， 反应 6.0h， 生成
  参考文献：
  名称：

  Monofunctionalised cucurbit[6]uril synthesis using imidazolium host–guest complexation

  摘要：

  单羟基化的葫芦烷[6]尿素（CB[6]）首次通过在量身定制的双咪唑离子客体存在下对CB[6]进行控制氧化而制备，已通过1H NMR、ESI-MS和X射线晶体学进行了验证。此外，单羟基化的CB[6]也可以轻松进行进一步的化学修饰。

  DOI：

  10.1039/c2cc17433b
• 作为产物：
  描述：

  1,6-己二胺 生成 葫芦脲 水合物
  参考文献：
  名称：

  US2013/195751

  摘要：