3-乙酰基吡咯

3-乙酰基吡咯 基本信息
CAS号 1072-82-8 分子式 C6H7NO
分子量 109.12600 精确质量  109.05300
PSA  32.86000 LogP  1.21730

基本信息 展开↓

CAS号:
1072-82-8
3D弹球模型:
立即前往扯扯看
分子式:
C6H7NO
分子量:
109.12600
中文名称:
3-乙酰基吡咯
英文名称:
3-Acetylpyrrole
中文别名:
3-乙酰基吡咯;
3-乙酰吡咯;
1-(1H-吡咯-3-基)乙烷-1-酮
英文别名:
3-Acetylpyrrole;
1-(1H-pyrrol-3-yl)ethan-1-one;
3-ACETYLPYRROLE
精确分子量/精确质量:
109.05300
极性分子表面积/PSA:
32.86000
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:
MFCD00067759
PubChem:
24852591
BRN:
107151
InChI:
InChI=1/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3

物化性质展开↓

密度:
1.099g/cm3
熔点:
115-117°C
沸点:
232.1ºC at 760mmHg
闪点:
99.8ºC
折射率:
1.531
蒸汽压:
0.06mmHg at 25°C
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方

稳定性相关:

常温常压下稳定,避免氧化物接触

其它信息:

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(n20/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

安全信息展开↓

海关代码:
2933990090
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 81453-98-7

    3-乙酰-1-(苯磺酰基)吡咯

  • ~98%

  • 1072-82-8

    3-乙酰基吡咯

  • 103872-46-4

    1-(1-(tert-butyldimethylsilyl)-1H-pyrrol-3-yl)ethanone

  • ~92%

  • 1072-82-8

    3-乙酰基吡咯

  • 93362-52-8

    93362-52-8

  • ~84%

  • 1072-82-8

    3-乙酰基吡咯

毒理性展开↓

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: 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

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:30.71

2、   摩尔体积m3/mol99.2

3、   等张比容90.2K252.0

4、   表面张力dyne/cm41.5

5、   介电常数:不可用

6、   偶极距10-24cm3:无可用

7、   极化率:12.17

计算化学数据


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

上下游相关产品

上游产品

更多
  • 81453-98-7

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    N/A

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    1-(1-(tert-butyldimethylsilyl)-1H-pyrrol-3-yl)ethanone

下游产品

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  • 126624-55-3

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