N-(4-乙酰苯)-2,5-二甲基吡咯

N-(4-乙酰苯)-2,5-二甲基吡咯 基本信息
CAS号 83935-45-9 分子式 C14H15NO
分子量 213.27500 精确质量 　213.11500
PSA 　22.00000 LogP 　3.29670
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
83935-45-9
3D弹球模型：
立即前往扯扯看
分子式：
C14H15NO
分子量：
213.27500
中文名称：
N-(4-乙酰苯)-2,5-二甲基吡咯
英文名称：
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone
中文别名：
N-(4-乙酰苯)-2,5-二甲基吡咯;
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：
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone;
-;
1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]ethanone;
1-(4-Acetylphenyl)-2,5-dimethylpyrrole;
Gepirone ER;
Gepironum;
Gepironum [Latin];
UNII-JW5Y7B8Z18;
2,6-Piperidinedione, 4,4-dimethyl-1-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-;
Gepirone;
2-n-Butyl-4-Chloro-1H-Imidazole-5-Carboxaldehyde;
2-Butyl-4-chloro-1-H-imidazole-5-carboxaldehyde;
2-BUTYL-4-CHLORO-1H-IMIDAZOLE-5-CARBOXALDEHYDE;
2-BUTYL-4-CHLORO-1H-IMIDAZOLE-5-CARBALDEHYDE;
2-BUTYL-4-CHLORO-IMIDAZOLE-5-CARBALDEHYDE;
2-Butyl-4-Chloro-5-Imidazolecarboxaldehyde;
2-Butyl-4-Chloro-5-Imidazole Carboxaldehyde;
2-Butyl-5-chloro-1H-imidazole-4-Carboxaldehyde;
(R)-1-Boc-3-Pyrrolidinol;
(R)-1-Boc-3-Hydroxypyrrolidine;
1-N-Boc-3-Hydroxy-Pyrrolidine;
1-Boc-(R)-3-Hydroxypyrrolidine;
KBio3_001866;
KBioGR_001616;
N-(3-((4-Amino-6,7-dimethoxy-2-q;
Alfuzosine Hydrochloride
精确分子量/精确质量：
213.11500
极性分子表面积/PSA：
22.00000
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：
MFCD00051816
BRN：
156837
InChI：
InChI=1/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3

物化性质展开↓

外观与性状：
黄色结晶粉末
密度：
1.03 g/cm3
熔点：
109-113 °C
沸点：
354.8ºC at 760 mmHg
闪点：
168.4ºC
折射率：
1.554
存储条件/存储方法：

密闭，阴凉，干燥处

稳定性相关：

按规定使用和贮存的不会分解，避氧化物

其它信息：

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

安全信息展开↓

海关代码：
2933990090
危险类别码：
R20/21/22
安全说明：
S36/37
安全标志：
:
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 5044-24-6

    1-(4-溴苯基)-2,5-二甲基-1H-吡咯

  • +

  • 127-19-5

    N,N-二甲基乙酰胺

  • →

    ~94%

  • 83935-45-9

    N-(4-乙酰苯)-2,5-二甲基吡咯

  • 99-92-3

    4-氨基苯乙酮

  • +

  • 110-13-4

    2,5-己二酮

  • →

    ~85%

  • 83935-45-9

    N-(4-乙酰苯)-2,5-二甲基吡咯

  • 106-40-1

    4-溴苯胺

  • →

  • 83935-45-9

    N-(4-乙酰苯)-2,5-二甲基吡咯

MSDS 展开↓

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

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↓

计算化学数据

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

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