51418-86-1

• 常用中文名：6-溴-2,7-二氢-4-甲基-2,7-二氧的3H-二苯并[f,ij]异喹啉羧酸乙酯
• 常用英文名：6-Bromo-1-carbethoxy-4-methyl-2, 7-dibenz[f,ij]isoquinoline-2,7-dione
• CAS号：51418-86-1
• 分子式：C₂₀H₁₄BrNO₄
• 分子量：412.23300
• 发布时间：2018-12-25 20:21:15
• 更新时间：2024-01-13 23:22:11

名称

• 中文名: 6-溴-2,7-二氢-4-甲基-2,7-二氧的3H-二苯并[f,ij]异喹啉羧酸乙酯
• 英文名: 3'-Carbethoxy-2-methyl-4-bromoanthrapyridone
• 英文别名: EINECS 257-188-4; MFCD02728506; 6-Bromo-1-carbethoxy-4-methyl-2,ij]isoquinoline-2,7-dione

物化性质

• 密度: 1.63g/cm3
• 沸点: 629.2ºC at 760 mmHg
• 分子式: C₂₀H₁₄BrNO₄
• 分子量: 412.23300
• 闪点: 334.3ºC
• 精确质量: 411.01100
• PSA: 76.23000
• LogP: 3.88010
• 折射率: 1.699
• 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：97.31

  2、 摩尔体积（m³/mol）：252.0

  3、 等张比容（90.2K）：727.1

  4、 表面张力（dyne/cm）：69.3

  5、 极化率（10 ^-24cm ³）：38.57

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.5

  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:16

  6.拓扑分子极性表面积72.5

  7.重原子数量:26

  8.表面电荷:0

  9.复杂度:687

  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）：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

MSDS

Name: Ethyl 6-bromo-2 7-dihydro-4-methyl-2 7-dioxo-3H-dibenzo(f ij) Material Safety Data Sheet Synonym: None Known CAS: 51418-86-1 Section 1 - Chemical Product MSDS Name:Ethyl 6-bromo-2 7-dihydro-4-methyl-2 7-dioxo-3H-dibenzo(f ij) Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 51418-86-1 Ethyl 6-bromo-2,7-dihydro-4-methyl-2,7 100 257-188-4 Hazard Symbols: XN Risk Phrases: 22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: No information found. 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. Wash mouth out with 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: 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical 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 breathing dust, vapor, mist, or gas. 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 cool, dry place. Store in a tightly closed container. 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# 51418-86-1: 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: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: Not available. 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: Specific Gravity/Density: Molecular Formula: C20H14BrNO4 Molecular Weight: 412.23 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 51418-86-1 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl 6-bromo-2,7-dihydro-4-methyl-2,7-dioxo-3H-dibenzo(f,ij) isoquinolinecarboxylat - 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 Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: IMO Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: 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: XN Risk Phrases: R 22 Harmful if swallowed. R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 51418-86-1: No information available. Canada CAS# 51418-86-1 is listed on Canada's NDSL List. CAS# 51418-86-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 51418-86-1 is listed on the TSCA inventory. 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): Xn
• 风险声明 (欧洲): R22;R36/37/38
• 安全声明 (欧洲): S26;S36/S37/S39

合成路线

81-50-5 105-53-3 ~% 51418-86-1

文献：Sandoz Patent: US1891317 , 1931 ; Full Text Show Details Sandoz Patent: DE578955 , 1930 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 1964

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