(4-氯苯磺酰)丙酮

(4-氯苯磺酰)丙酮 基本信息
CAS号 5000-48-6 分子式 C9H9ClO3S
分子量 232.68400 精确质量  231.99600
PSA  59.59000 LogP  2.78350

基本信息 展开↓

CAS号:
5000-48-6
3D弹球模型:
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分子式:
C9H9ClO3S
分子量:
232.68400
中文名称:
(4-氯苯磺酰)丙酮
英文名称:
4-Chlorophenylsulfonylacetone
中文别名:
(4-氯苯磺酰)丙酮;
4-氯苯基磺酰基丙酮
英文别名:
4-Chlorophenylsulfonylacetone;
1-((4-Chlorophenyl)sulfonyl)propan-2-one;
1-(4-chlorophenyl)sulfonylpropan-2-one;
(4-Chlorophenylsulfonyl)acetone;
4-CHLOROPHENYLSULFONYLACETONE
精确分子量/精确质量:
231.99600
极性分子表面积/PSA:
59.59000
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:
MFCD00018663
BRN:
2051464
InChI:
The Key: BRDBHPZILGTBFY-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
灰白色结晶粉末
密度:
1.342 g/cm3
熔点:
89-91 °C
沸点:
396.2ºC at 760 mmHg
闪点:
193.4ºC
折射率:
1.54
存储条件/存储方法:

 避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:粉末

2.       密度(g/mL):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):77-79

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,5mmHg):不确定

7.       折射率(nD20):不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

海关代码:
2914700090
危险类别码:
36/37/38-22
安全说明:
S37/39-S26
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 14752-66-0

    对氯苯亚磺酸钠

  • +

  • 67-64-1

    丙酮

  • ~54%

  • 5000-48-6

    (4-氯苯磺酰)丙酮

  • 14752-66-0

    对氯苯亚磺酸钠

  • +

  • 598-31-2

    溴丙酮

  • 5000-48-6

    (4-氯苯磺酰)丙酮

  • 106-54-7

    4-氯苯硫酚

  • 5000-48-6

    (4-氯苯磺酰)丙酮

毒理性展开↓

毒理学数据:

主要的刺激性影响

在皮肤上面:可能引起发炎

   在眼睛上面:可能引起发炎

致敏作用:没有已知的敏化影响

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 4-Chlorophenylsulfonylacetone Material Safety Data Sheet
Synonym:
CAS: 5000-48-6
Section 1 - Chemical Product   MSDS Name:4-Chlorophenylsulfonylacetone Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5000-48-6 4-Chlorophenylsulfonylacetone 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# 5000-48-6: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 89 - 91 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: C9H9ClO3S
Molecular Weight: 232.69

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
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# 5000-48-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chlorophenylsulfonylacetone - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 5000-48-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5000-48-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5000-48-6 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:2914700090

概述:
2914700090 其他酮及醌的卤化、磺化衍生物(包括硝化和亚硝化衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

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:54.40

2、   摩尔体积(m3/mol):173.2

3、   等张比容(90.2K):445.7

4、   表面张力(dyne/cm):43.7

5、   极化率10-24cm3):21.56

计算化学数据


1.疏水参数计算参考值(XlogP):1.5

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:3

6.拓扑分子极性表面积59.6

7.重原子数量:14

8.表面电荷:0

9.复杂度:297

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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