3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯

3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯 基本信息
CAS号 2386-26-7 分子式 C11H15NO3
分子量 209.24200 精确质量 　209.10500
PSA 　59.16000 LogP 　2.01080
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2386-26-7
3D弹球模型：
立即前往扯扯看
分子式：
C11H15NO3
分子量：
209.24200
中文名称：
3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯
英文名称：
ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
中文别名：
3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯;
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：
ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;
4-Acetyl-3,5-dimethyl-pyrrole-2-carboxylic acid ethyl ester;
1H-Pyrrole-2-carboxylic acid,4-acetyl-3,5-dimethyl-,ethyl ester;
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester;
ethyl 4-acetyl-3,5-dimethyl-pyrrole-2-carboxylate;
ethyl 4-acetyl-3,5-dimetyl-1H-pyrrole-2-carboxylate;
ethyl 3,5-dimethyl-4-acetyl-1H-pyrrol-2-carboxylate;
3-Acetyl-2,4-Dimethyl-5-(Ethoxycarbonyl)Pyrrole;
Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;
PYRROLE-2-CARBOXYLIC ACID,4-ACETYL-3,5-DIMETHYL-,ETHYL ESTER;
ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE;
3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole;
ethyl 3,5-dimethyl-4-acetyl-2-pyrrolecarboxylate;
3-Acetyl-2,4-dimethyl-5-(ethoxycarbonyl)pyrrole
精确分子量/精确质量：
209.10500
极性分子表面积/PSA：
59.16000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00022373
InChI：
InChI=1/C11H15NO3/c1-5-9(14)15-11-6(2)10(8(4)13)7(3)12-11/h12H,5H2,1-4H3

物化性质展开↓

密度：
1.123g/cm3
熔点：
143 °C
沸点：
359.2ºC at 760mmHg
闪点：
171ºC
折射率：
1.517
蒸汽压：
4.89E-05mmHg at 25°C
存储条件/存储方法：

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

稳定性相关：

避免氧化物接触

其它信息：

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

安全信息展开↓

海关代码：
2933990090
危险类别码：
R36/37/38
安全说明：
S22-S36/37/39
安全标志：
S22:不要吸入粉尘。
:
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 2199-44-2

    3,5-二甲基-1H-吡咯-2-甲酸乙酯

  • +

  • 75-36-5

    乙酰氯

  • →

    ~85%

  • 2386-26-7

    3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯

  • 2199-44-2

    3,5-二甲基-1H-吡咯-2-甲酸乙酯

  • +

  • 64-19-7

    乙酸

  • →

    ~83%

  • 2386-26-7

    3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯

  • 141-97-9

    乙酰乙酸乙酯

  • +

  • 107-87-9

    2-戊酮

  • →

    ~80%

  • 2386-26-7

    3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯

化学图谱

  1. 3-乙酰基-2,4-二甲基-5-乙酸基吡咯红外图谱(IR1)

  2. 3-乙酰基-2,4-二甲基-5-乙酸基吡咯红外图谱(IR2)

  3. 3-乙酰基-2,4-二甲基-5-乙酸基吡咯质谱(MS)

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毒理性展开↓

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
毒理学数据：

1、急性毒性：小鼠腹腔LD50： 1 gm/kg

生态数据：

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

MSDS 展开↓

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

海关数据查看详细

中国海关编码：2933990090

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
摘要/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%

分子结构与计算化学数据展开↓

分子结构数据

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（10-24cm3）：22.50

计算化学数据

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

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