77820-11-2

• 常用中文名：7-二乙基氨基-3-噻吩甲酰基香豆素
• 常用英文名：2H-1-Benzopyran-2-one,7-(diethylamino)-3-(2-thienylcarbonyl)-
• CAS号：77820-11-2
• 分子式：C₁₈H₁₇NO₃S
• 分子量：327.39700
• 相关类别： 医药中间体 杂环化合物 吡喃类化合物
• 发布时间：2018-12-28 07:09:08
• 更新时间：2024-01-02 17:15:57

名称

• 中文名: 7-二乙基氨基-3-噻吩甲酰基香豆素
• 英文名: 7-Diethylamino-3-thenoylcoumarin
• 中文别名: 7-二乙氨基-3-噻吩甲酰基香豆素
• 英文别名: 7-diethylamino-3-thenoylcoumarin; MFCD00051376

物化性质

• 密度: 1.296g/cm3
• 沸点: 533.3ºC at 760 mmHg
• 熔点: 138-142ºC
• 分子式: C₁₈H₁₇NO₃S
• 分子量: 327.39700
• 闪点: 276.3ºC
• 精确质量: 327.09300
• PSA: 78.76000
• LogP: 3.93170
• 外观性状: 固体
• 折射率: 1.643
• 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：91.37

  2、 摩尔体积（m³/mol）：252.5

  3、 等张比容（90.2K）：690.6

  4、 表面张力（dyne/cm）：55.9

  5、 极化率（10 ^-24cm ³）：36.22

• 计算化学:

  1.疏水参数计算参考值（XlogP）:4

  2.氢键供体数量:0

  3.氢键受体数量:5

  4.可旋转化学键数量:5

  5.互变异构体数量:无

  6.拓扑分子极性表面积74.8

  7.重原子数量:23

  8.表面电荷:0

  9.复杂度:501

  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

• 更多:

  1. 性状：无可用

  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）：138-142

  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

MSDS

Name: 7-Diethylamino-3-Thenoylcoumarin Material Safety Data Sheet Synonym: 7-(Diethylamino)-3-(2-thienylcarbonyl)-2H-1-benzopyran 2-on CAS: 77820-11-2 Section 1 - Chemical Product MSDS Name:7-Diethylamino-3-Thenoylcoumarin Material Safety Data Sheet Synonym:7-(Diethylamino)-3-(2-thienylcarbonyl)-2H-1-benzopyran 2-on Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 77820-11-2 7-Diethylamino-3-Thenoylcoumarin ca. 100 unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: 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. Notes to Physician: 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. Extinguishing Media: Use agent most appropriate to extinguish fire. 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: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store at temperatures below the decomposition temperature. 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# 77820-11-2: 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: Powder Color: yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 140 deg C Autoignition Temperature: Not applicable. Flash Point: 220 deg C ( 428.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: 220 deg C Solubility in water: insoluble Specific Gravity/Density: Molecular Formula: C18H17NO3S Molecular Weight: 327.39 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 77820-11-2 unlisted. LD50/LC50: Not available. Carcinogenicity: 7-Diethylamino-3-Thenoylcoumarin - 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Shipping Name: Not regulated. Hazard Class: UN Number: Packing group: Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 77820-11-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 77820-11-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 77820-11-2 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

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。

安全

• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S24/25
• 海关编码: 2934999090

合成路线

13669-10-8 17754-90-4 ~% 77820-11-2

文献：Tetrahedron, , vol. 38, # 9 p. 1203 - 1211

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%