15069-79-1

• 常用中文名：5,6-二乙酰氧基吲哚
• 常用英文名：1H-Indole-5,6-diyl diacetate
• CAS号：15069-79-1
• 分子式：C₁₂H₁₁NO₄
• 分子量：233.220
• 发布时间：2018-07-06 15:27:10
• 更新时间：2024-01-02 09:34:06

名称

• 中文名: 5,6-二乙酰氧基吲哚
• 英文名: 5,6-Diacetoxyindole
• 英文别名: 1H-Indole-5,6-diol, diacetate (ester); 1H-Indole-5,6-diyl diacetate; (6-acetyloxy-1H-indol-5-yl) acetate

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 413.8±30.0 °C at 760 mmHg
• 熔点: 138 °C
• 分子式: C₁₂H₁₁NO₄
• 分子量: 233.220
• 闪点: 204.0±24.6 °C
• 精确质量: 233.068802
• PSA: 68.39000
• LogP: 0.47
• 外观性状: 固体;White to Light yellow to Light red powder to crystal
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.608
• 储存条件: 存放于惰性气体之中;避免光,空气
• 分子结构:

  五、分子性质数据：

  1、 摩尔折射率：61.21

  2、 摩尔体积（m³/mol）：177.1

  3、 等张比容（90.2K）：473.7

  4、 表面张力（dyne/cm）：51.1

  5、 极化率（10^-24cm³）：24.26

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.6

  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:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积68.4

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:318

  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：未确定

  2.密度（g/mL,25/4℃）：未确定

  3.相对蒸汽密度（g/mL,空气=1）：未确定

  4.熔点（ºC）：未确定

  5.沸点（ºC,常压）：未确定

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：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（kPa,25ºC）：未确定

  12.饱和蒸气压（kPa,60ºC）：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：未确定

MSDS

5,6-Diacetoxyindole Revision number: 6 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:5,6-Diacetoxyindole Revision number:6 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified Not classified HEALTH HAZARDS ENVIRONMENTAL HAZARDSNot classified GHS label elements, including precautionary statements Pictograms or hazard symbolsNone No signal word Signal word Hazard statementsNone None Precautionary statements: Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:5,6-Diacetoxyindole Percent:>98.0%(HPLC)(N) CAS Number:15069-79-1 Chemical Formula:C12H11NO4 Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Get medical advice/attention if you feel unwell. Skin contact:Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower. If skin irritation or rash occurs: Get medical advice/attention. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. Ingestion:Get medical advice/attention if you feel unwell. Rinse mouth. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to from the chemical:generate poisonous fume. 5,6-Diacetoxyindole Section5. FIRE-FIGHTING MEASURES Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Use personal protective equipment. Keep people away from and upwind of spill/leak. Personal precautions, protective equipment and Entry to non-involved personnel should be controlled around the leakage area by emergency procedures: roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Handling is performed in a well ventilated place. Wear suitable protective equipment. Technical measures: Prevent dispersion of dust. Wash hands and face thoroughly after handling. Use a local exhaust if dust or aerosol will be generated. Advice on safe handling: Avoid contact with skin, eyes and clothing. Conditions for safe storage, including any incompatibilities Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store under inert gas. Store away from incompatible materials such as oxidizing agents. Light-sensitive, Air-sensitive Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Install a closed system or local exhaust as possible so that workers should not be Engineering controls: exposed directly. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Dust respirator. Follow local and national regulations. Hand protection:Protective gloves. Eye protection:Safety glasses. A face-shield, if the situation requires. Skin and body protection: Protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Form:Crystal- Powder White - Slightly pale yellow red Colour: Odour:No data available pH: No data available Melting point/freezing point:138°C No data available Boiling point/range: Flash point:No data available Flammability or explosive limits: No data available Lower: Upper:No data available No data available Relative density: Solubility(ies): No data available [Water] [Other solvents]No data available 5,6-Diacetoxyindole Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx) products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available No data available NTP = Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobility in soil No data available Log Pow: Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Does not correspond to the classification standard of the United Nations Hazards Class: UN-No:Not listed Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002 and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. 5,6-Diacetoxyindole SECTION 16 - ADDITIONAL INFORMATION N/A

合成路线

99459-14-0 ~68% 15069-79-1

文献：Novellino, Luisa; D'Ischia, Marco; Prota, Giuseppe Synthesis, 1999 , # 5 p. 793 - 796

120-57-0 ~% 15069-79-1

文献：Journal of Organic Chemistry, , vol. 50, # 26 p. 5873 - 5875

712-97-0 ~% 15069-79-1

文献：Journal of Organic Chemistry, , vol. 50, # 26 p. 5873 - 5875

139-85-5 ~% 15069-79-1

文献：Synlett, , # 12 p. 1853 - 1855

108074-46-0 ~% 15069-79-1

文献：Synlett, , # 12 p. 1853 - 1855

138-65-8 ~% 15069-79-1

文献：Tetrahedron Letters, , vol. 28, # 33 p. 3775 - 3778

31402-32-1 108-24-7 ~% 15069-79-1

文献：Tetrahedron Letters, , vol. 28, # 33 p. 3775 - 3778

3131-52-0 ~% 15069-79-1

文献：Tetrahedron Letters, , vol. 48, # 22 p. 3883 - 3886

64-17-5 99459-14-0 64-19-7 ~% 15069-79-1

文献：Journal of the Chemical Society, , p. 1062,1063

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