1072-82-8

• 常用中文名：3-乙酰基吡咯
• 常用英文名：3-ACETYLPYRROLE
• CAS号：1072-82-8
• 分子式：C₆H₇NO
• 分子量：109.126
• 发布时间：2018-06-24 12:56:10
• 更新时间：2024-01-02 14:16:35

名称

• 中文名: 3-乙酰基吡咯
• 英文名: 3-Acetylpyrrole
• 中文别名: 3-乙酰吡咯; 1-(1H-吡咯-3-基)乙烷-1-酮
• 英文别名: Ethanone, 1-(1H-pyrrol-3-yl)-; 1-(1H-pyrrol-3-yl)ethan-1-one; 3-ACETYLPYRROLE; MFCD00067759; 1-(1H-Pyrrol-3-yl) ethanone; 1-(1H-Pyrrol-3-yl)ethanone

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 232.1±13.0 °C at 760 mmHg
• 熔点: 115-117°C
• 分子式: C₆H₇NO
• 分子量: 109.126
• 闪点: 99.8±27.3 °C
• 精确质量: 109.052765
• PSA: 32.86000
• LogP: 0.20
• 蒸汽压: 0.1±0.5 mmHg at 25°C
• 折射率: 1.531
• 储存条件:

  保持容器密封，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化物接触

• 分子结构:

  1、 摩尔折射率：30.71

  2、 摩尔体积（m³/mol）：99.2

  3、 等张比容（90.2K）：252.0

  4、 表面张力（dyne/cm）：41.5

  5、 介电常数：不可用

  6、 偶极距（10 ^-24cm ³）：无可用

  7、 极化率：12.17

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.4

  2.氢键供体数量:1

  3.氢键受体数量:1

  4.可旋转化学键数量:1

  5.互变异构体数量:5

  6.拓扑分子极性表面积32.9

  7.重原子数量:8

  8.表面电荷:0

  9.复杂度:101

  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℃）：1.099

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：115-117

  5. 沸点（ºC,常压）：220

  6. 沸点（ºC,745mmHg）：未确定

  7. 折射率(n 20/D) ：未确定

  8. 闪点（ºF）：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

Name: 1-(1h-pyrrol-3-yl)ethan-1-one 97% Material Safety Data Sheet Synonym: 3-Acetylpyrrol CAS: 1072-82-8 Section 1 - Chemical Product MSDS Name:1-(1h-pyrrol-3-yl)ethan-1-one 97% Material Safety Data Sheet Synonym:3-Acetylpyrrol Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1072-82-8 1-(1H-Pyrrol-3-yl)ethan-1-one 97% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. 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. 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. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 1072-82-8: Personal Protective Equipment Eyes: Not available. 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: off-white - brown Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 115 - 117 deg C 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: C6H7NO Molecular Weight: 109 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1072-82-8 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-(1H-Pyrrol-3-yl)ethan-1-one - 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 No information available. IMO No information available. RID/ADR No information available. 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# 1072-82-8: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1072-82-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1072-82-8 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: 对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2933990090

合成路线

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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%