4-氯-4`-甲基苯丁酮

4-氯-4`-甲基苯丁酮 基本信息
CAS号 38425-26-2 分子式 C11H13ClO
分子量 196.67300 精确质量  196.06500
PSA  17.07000 LogP  3.19670

基本信息 展开↓

CAS号:
38425-26-2
3D弹球模型:
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分子式:
C11H13ClO
分子量:
196.67300
中文名称:
4-氯-4`-甲基苯丁酮
英文名称:
4-chloro-1-(4-methylphenyl)butan-1-one
中文别名:
4-氯-4`-甲基苯丁酮;
4-氯-4-甲基苯丁酮
英文别名:
4-chloro-1-(4-methylphenyl)butan-1-one;
4-CHLORO-4'-METHYLBUTYROPHENONE;
4-chloro-1-p-tolyl-butan-1-one;
4-chloro-1-(4-methylphenyl)-1-butanone;
4-Chlor-1-p-tolyl-butan-1-on;
4-Chloro-1-(4-methyl-phenyl)-butan-1-one;
4-Chloro-4′-methylbutyrophenone;
4-Chloro-4'-methylbutyrophenone;
4-CHLORO-1-(4-METHYLPHENYL)-1-OXOBUTANE;
4-Chloro-4‘-methylbutyrophenone
精确分子量/精确质量:
196.06500
极性分子表面积/PSA:
17.07000
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。
EINECS:
253-924-3
InChI:
The Key: FUHGFUBJUUFMSF-UHFFFAOYSA-N

物化性质展开↓

密度:
1.082g/cm3
熔点:
31.5ºC
沸点:
309.7ºC at 760mmHg
闪点:
164.3ºC
折射率:
1.52
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):31.5

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2914700090
安全说明:
24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 108-88-3

    甲苯

  • +

  • 4635-59-0

    4-氯丁酰氯

  • ~97%

  • 38425-26-2

    4-氯-4`-甲基苯丁酮

  • 4635-59-0

    4-氯丁酰氯

  • ~92%

  • 38425-26-2

    4-氯-4`-甲基苯丁酮

  • 5142-75-6

    三对甲苯基铋

  • +

  • 4635-59-0

    4-氯丁酰氯

  • ~78%

  • 38425-26-2

    4-氯-4`-甲基苯丁酮

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 4-Chloro-4 -methylbutyrophenone 95% Material Safety Data Sheet
Synonym: 4-Chloro-1-(4-methylphenyl)-1-butanon
CAS: 38425-26-2
Section 1 - Chemical Product   MSDS Name:4-Chloro-4 -methylbutyrophenone 95% Material Safety Data Sheet
Synonym:4-Chloro-1-(4-methylphenyl)-1-butanon

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
38425-26-2 4-Chloro-4'-methylbutyrophenone, 95% 95% 253-924-3
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. No information found.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Do not induce vomiting. 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.
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 if cough or other symptoms appear.
Notes to Physician:

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. Clean up spills immediately, observing precautions in the Protective Equipment section.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas.
Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Good general ventilation should be sufficient to control airborne levels.
Exposure Limits CAS# 38425-26-2: 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 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: orange-brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 31.5 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: C11H13ClO
Molecular Weight: 196.68

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 38425-26-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-4'-methylbutyrophenone, 95% - 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# 38425-26-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 38425-26-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 38425-26-2 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:55.22

2   摩尔体积m3/mol181.6

3   等张比容(90.2K):448.1

4   表面张力dyne/cm37.0

5   极化率10-24cm321.89

计算化学数据


1.疏水参数计算参考值(XlogP):2.9

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:4

5.互变异构体数量:7

6.拓扑分子极性表面积17.1

7.重原子数量:13

8.表面电荷:0

9.复杂度:160

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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