2,5-二氯-3-乙酰基噻吩

2,5-二氯-3-乙酰基噻吩 基本信息
CAS号 36157-40-1 分子式 C6H4Cl2OS
分子量 195.07 精确质量  193.93599
PSA  45.31000 LogP  3.25750

基本信息 展开↓

CAS号:
36157-40-1
3D弹球模型:
立即前往扯扯看
分子式:
C6H4Cl2OS
分子量:
195.07
中文名称:
2,5-二氯-3-乙酰基噻吩
英文名称:
Ethanone, 1-(2,5-dichloro-3-thienyl)-
中文别名:
2,5-二氯-3-乙酰基噻吩;
3-乙酰-2,5-二氯噻吩;
3-乙酰基-2,5-二氯噻吩;
2,5-二氯-3-噻吩基甲基酮
英文别名:
Ethanone, 1-(2,5-dichloro-3-thienyl)-;
3-Acetyl-2,5-dichlorothiophene;
1-(2,5-Dichlorothiophen-3-yl)ethanone;
1-(2,5-dichlorothiophen-3-yl)ethanone
精确分子量/精确质量:
193.93599
极性分子表面积/PSA:
45.31000
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:
MFCD00014522
EINECS:
252-893-3
PubChem:
24867514
BRN:
121288
InChI:
InChI=1/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3

物化性质展开↓

外观与性状:
固体
密度:
1.452±0.06 g/cm3
熔点:
39 °C
沸点:
233.9±40.0 °C
闪点:
95.3±27.3 °C
水溶解性:
Sparingly Soluble (0.080 g/L)
折射率:
1.575
蒸汽密度:
0.0543 Torr
存储条件/存储方法:

密封、阴凉、干燥、通风保存

稳定性相关:

常规情况下不会分解,没有危险反应

 

其它信息:

1.       性状:固体

2.       密度(g/mL,20):未确定

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):37-39

5.       沸点(ºC,常压): 未确定

6.       沸点(ºC,15mm hg):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,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:
29349990
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22;R36/37/38
安全说明:
S26-S36-S36/37/39-S22-S36/37
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 3172-52-9

    2,5-二氯噻吩

  • +

  • 75-36-5

    乙酰氯

  • ~50%

  • 36157-40-1

    2,5-二氯-3-乙酰基噻吩

毒理性展开↓

生态数据:

对水是稍微有危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: 3-Acetyl-2 5-dichlorothiophene 98% Material Safety Data Sheet
Synonym: None
CAS: 36157-40-1
Section 1 - Chemical Product   MSDS Name:3-Acetyl-2 5-dichlorothiophene 98% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
36157-40-1 3-Acetyl-2,5-dichlorothiophene 98.0 252-893-3
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

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 immediately.
Skin:
Get medical aid immediately. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Antidote: None reported.

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 to cool fire-exposed containers. Use extinguishing media most appropriate for the surrounding fire.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool place in the original container and protect from sunlight. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 36157-40-1: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 37 - 40 deg C
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H4Cl2OS
Molecular Weight: 195.07

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stability unknown.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 36157-40-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Acetyl-2,5-dichlorothiophene - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 36157-40-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 36157-40-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36157-40-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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):3.2

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积45.3

7.重原子数量:10

8.表面电荷:0

9.复杂度:151

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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