6960-46-9

• 常用中文名：7-硝基吲哚-2-羧酸乙酯
• 常用英文名：Ethyl 7-nitro-1H-indole-2-carboxylate
• CAS号：6960-46-9
• 分子式：C₁₁H₁₀N₂O₄
• 分子量：234.208
• 发布时间：2018-08-22 20:13:16
• 更新时间：2024-01-02 18:29:42

名称

• 中文名: 7-硝基吲哚-2-甲酸乙酯
• 英文名: Ethyl 7-nitroindole-2-carboxylate
• 中文别名: 7-硝基吲哚-2-羧酸乙酯
• 英文别名: 1H-Indole-2-carboxylic acid, 7-nitro-, ethyl ester; Ethyl 7-nitro-1H-indole-2-carboxylate; MFCD00216475; Indole-2-carboxylic acid, 7-nitro-, ethyl ester

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 429.5±25.0 °C at 760 mmHg
• 熔点: 90-96 °C
• 分子式: C₁₁H₁₀N₂O₄
• 分子量: 234.208
• 闪点: 213.5±23.2 °C
• 精确质量: 234.064056
• PSA: 87.91000
• LogP: 3.59
• 外观性状: 黄色至棕色粉末
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.652
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离热源，避免阳光直射。

• 稳定性: 常温常压下稳定，避免与不相容材料，光照接触。 与强氧化剂反应。
• 水溶解性: 可忽略
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:6

  6.拓扑分子极性表面积87.9

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:315

  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：黄色或棕色粉末

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：90-96

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，12mmHg）：未确定

  7. 折射率(n20/D)：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（mmHg,217ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：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：微溶于水

MSDS

Name: Ethyl 7-nitroindole-2-carboxylate 95+% Material Safety Data Sheet Synonym: None CAS: 6960-46-9 Section 1 - Chemical Product MSDS Name:Ethyl 7-nitroindole-2-carboxylate 95+% Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 6960-46-9 Ethyl 7-nitroindole-2-carboxylate 95+ 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 immediately. 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 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: Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. 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# 6960-46-9: 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: Solid Color: pale yellow Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 90.00 - 92.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: negligible Specific Gravity/Density: Not available. Molecular Formula: C11H10N2O4 Molecular Weight: 234.21 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Irritating and toxic fumes and gases. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 6960-46-9 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl 7-nitroindole-2-carboxylate - 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 Not regulated as a hazardous material. 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. WGK (Water Danger/Protection) CAS# 6960-46-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 6960-46-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 6960-46-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S24/25
• 海关编码: 2933990090

合成路线

292853-66-8 ~93% 6960-46-9

文献：Purzer Pharmaceutical Co., Ltd. Patent: EP2366687 A2, 2011 ; Location in patent: Page/Page column 8-10 ;

154422-49-8 ~74% 6960-46-9

文献：Narayana; Ashalatha; Vijaya Raj; Fernandes; Sarojini Bioorganic and Medicinal Chemistry, 2005 , vol. 13, # 15 p. 4638 - 4644

154422-48-7 ~78% 6960-46-9

文献：Murakami; Watanabe; Yokoyama; Naomachi; Iwase; Morihata; Okuyama; Kamakura; Takahashi; Atoda; Tojo; Morita; Ishii Chemical and Pharmaceutical Bulletin, 1993 , vol. 41, # 11 p. 1910 - 1919

617-35-6 6293-87-4 ~78% 6960-46-9

文献：Sudhakara; Jayadevappa; Mahadevan; Hulikal, Vijaykumar Synthetic Communications, 2009 , vol. 39, # 14 p. 2506 - 2515

88-74-4 ~% 6960-46-9

文献：Chemical and Pharmaceutical Bulletin, , vol. 41, # 11 p. 1910 - 1919

6293-87-4 ~% 6960-46-9

文献：Bioorganic and Medicinal Chemistry, , vol. 22, # 6 p. 1850 - 1862

上下游产品

上游产品  5
292853-66-8 154422-48-7 617-35-6 6293-87-4
88-74-4
下游产品  3
6960-45-8 6960-42-5 5192-04-1

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%