2386-26-7

• 常用中文名：3-乙酰-2,4-二甲基-5乙氧羰基吡咯
• 常用英文名：3-acetyl-2,4-dimethyl-5-carbethoxypyrrole
• CAS号：2386-26-7
• 分子式：C₁₁H₁₅NO₃
• 分子量：209.242
• 发布时间：2018-06-16 16:28:55
• 更新时间：2024-01-01 20:43:47

名称

• 中文名: 3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯
• 英文名: ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 中文别名: 2,4-二甲基-3-乙酰基-5-乙酸基吡咯; 3-乙酰-2,4-二甲基-5乙氧羰基吡咯; 4-乙酰基-3,5-二甲基-1H-吡咯-2-甲酸乙酯
• 英文别名: PYRROLE-2-CARBOXYLIC ACID,4-ACETYL-3,5-DIMETHYL-,ETHYL ESTER; ethyl 3,5-dimethyl-4-acetyl-1H-pyrrol-2-carboxylate; Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate; 1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl ester; 3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole; 1H-Pyrrole-2-carboxylic acid,4-acetyl-3,5-dimethyl-,ethyl ester; 3-Acetyl-2,4-Dimethyl-5-(Ethoxycarbonyl)Pyrrole; ethyl 3,5-dimethyl-4-acetyl-2-pyrrolecarboxylate; 4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester; MFCD00022373; ethyl 4-acetyl-3,5-dimetyl-1H-pyrrole-2-carboxylate; ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE; 4-Acetyl-3,5-dimethyl-pyrrole-2-carboxylic acid ethyl ester; ethyl 4-acetyl-3,5-dimethyl-pyrrole-2-carboxylate

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 359.2±42.0 °C at 760 mmHg
• 熔点: 143 °C
• 分子式: C₁₁H₁₅NO₃
• 分子量: 209.242
• 闪点: 171.0±27.9 °C
• 精确质量: 209.105194
• PSA: 59.16000
• LogP: 2.37
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.522
• 储存条件:

  保持容器密封，放入紧密的出藏器内，储存在阴凉，干燥的地方

• 稳定性:

  避免氧化物接触

• 分子结构:

  1、 摩尔折射率：56.76

  2、 摩尔体积（m³/mol）：186.2

  3、 等张比容（90.2K）：471.9

  4、 表面张力（dyne/cm）：41.2

  5、 极化率（10 ^-24cm ³）：22.50

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.7

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:4

  5.互变异构体数量:37

  6.拓扑分子极性表面积59.2

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:265

  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：白色固体

  2. 密度（g/L,25ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：143

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC 20mmHg）：未确定

  7. 折射率（nD20）：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（Pa,20ºC）：未确定

  12. 饱和蒸气压（kPa,20ºC）：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: Ethyl 4-acetyl-3 5-dimethyl-1h-pyrrole-2-carboxylate 97% Material Safety Data Sheet Synonym: CAS: 2386-26-7 Section 1 - Chemical Product MSDS Name:Ethyl 4-acetyl-3 5-dimethyl-1h-pyrrole-2-carboxylate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 2386-26-7 Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole 97% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes 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. 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. 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: 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# 2386-26-7: 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 Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 139 - 141 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: C11H15NO3 Molecular Weight: 209 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# 2386-26-7: UX9370900 LD50/LC50: Not available. Carcinogenicity: Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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: XI Risk Phrases: 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 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 2386-26-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 2386-26-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 2386-26-7 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

毒理学数据: 1、急性毒性：小鼠腹腔LD50： 1 gm /kg 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 CHEMICAL IDENTIFICATION RTECS NUMBER : UX9370900 CHEMICAL NAME : Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl ester CAS REGISTRY NUMBER : 2386-26-7 LAST UPDATED : 199309 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C11-H15-N-O3 MOLECULAR WEIGHT : 209.27 WISWESSER LINE NOTATION : T5MJ BVO2 C1 DV1 E1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1 gm/kg TOXIC EFFECTS : Brain and Coverings - recordings from specific areas of CNS Behavioral - somnolence (general depressed activity) Behavioral - changes in motor activity (specific assay) REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1251,1968

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S22-S36/37/39
• 海关编码: 2933990090

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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%