83935-45-9

• 常用中文名：N-(4-乙酰苯)-2,5-二甲基吡咯
• 常用英文名：n-(4-acetylphenyl)-2,5-dimethylpyrrole
• CAS号：83935-45-9
• 分子式：C₁₄H₁₅NO
• 分子量：213.27500
• 发布时间：2018-12-20 23:35:21
• 更新时间：2024-01-02 20:05:23

名称

• 中文名: N-(4-乙酰苯)-2,5-二甲基吡咯
• 英文名: 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone
• 中文别名: N-(4-乙酰苯基)-2,5-二甲基吡咯; 1-(4-乙酰基苯基)-2,5-二甲基吡咯
• 英文别名: MFCD00051816

物化性质

• 密度: 1.03 g/cm3
• 沸点: 354.8ºC at 760 mmHg
• 熔点: 109-113 °C
• 分子式: C₁₄H₁₅NO
• 分子量: 213.27500
• 闪点: 168.4ºC
• 精确质量: 213.11500
• PSA: 22.00000
• LogP: 3.29670
• 外观性状: 黄色结晶粉末
• 折射率: 1.554
• 储存条件:

  密闭，阴凉，干燥处

• 稳定性:

  按规定使用和贮存的不会分解，避氧化物

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.8

  2.氢键供体数量:0

  3.氢键受体数量:1

  4.可旋转化学键数量:2

  5.互变异构体数量:2

  6.拓扑分子极性表面积22

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:246

  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：奶油色结晶粉末

  2. 密度（g/mL25 ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：112-114

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC0.35mmHg）：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,）：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（正辛醇/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：(mg/m1)：不能溶解于水

MSDS

Name: N-(4-Acetylphenyl)-2 5-dimethylpyrrole 98% Material Safety Data Sheet Synonym: CAS: 83935-45-9 Section 1 - Chemical Product MSDS Name:N-(4-Acetylphenyl)-2 5-dimethylpyrrole 98% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 83935-45-9 N-(4-Acetylphenyl)-2,5-dimethylpyrrole 98% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Light sensitive. 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# 83935-45-9: 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: Crystalline powder Color: yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 109 - 113 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: Insoluble. Specific Gravity/Density: Molecular Formula: C14H15NO Molecular Weight: 213.28 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 83935-45-9 unlisted. LD50/LC50: Not available. Carcinogenicity: N-(4-Acetylphenyl)-2,5-dimethylpyrrole - 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# 83935-45-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 83935-45-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 83935-45-9 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): Xn: Harmful;
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S36/37
• 海关编码: 2933990090

合成路线

99-92-3 110-13-4 ~85% 83935-45-9

文献：More, Uttam A.; Joshi, Shrinivas D.; Aminabhavi, Tejraj M.; Gadad, Andanappa K.; Nadagouda, Mallikarjuna N.; Kulkarni, Venkatrao H. European Journal of Medicinal Chemistry, 2014 , vol. 71, p. 199 - 218

5044-24-6 127-19-5 ~94% 83935-45-9

文献：Bruekelman, Stephen P.; Leach, (Miss) Susan E.; Meakins, G. Denis; Tirel, Malcolm D. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984 , p. 2801 - 2807

110-13-4 ~% 83935-45-9

文献：Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 2801 - 2807

106-40-1 ~% 83935-45-9

文献：Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 2801 - 2807

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%