3-氯-4-氟苯乙酮

3-氯-4-氟苯乙酮 基本信息
CAS号 2923-66-2 分子式 C8H6ClFO
分子量 172.58400 精确质量 　172.00900
PSA 　17.07000 LogP 　2.68170
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2923-66-2
3D弹球模型：
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分子式：
C8H6ClFO
分子量：
172.58400
中文名称：
3-氯-4-氟苯乙酮
英文名称：
1-(3-chloro-4-fluorophenyl)ethanone
中文别名：
3-氯-4-氟苯乙酮;
3'-氯-4'-氟苯乙酮;
3'-氯-4'-氟苯乙酮(3-氯-4-氟苯乙酮)
英文别名：
1-(3-chloro-4-fluorophenyl)ethanone;
1-(3-chloro-4-fluoro-phenyl)-ethanone;
3-Chloro-4-fluoroacetophenone;
1-acetyl-3-chloro-4-fluorobenzene;
1-(3-Chloro-4-fluorophenyl)ethan-1-one;
3′-Chloro-4′-fluoroacetophenone;
1-(3-Chloro-4-fluorophenyl)ethanone;
3'-Chloro-4'-fluoroacetophenone
精确分子量/精确质量：
172.00900
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。
贝尔斯坦号/MDL：
MFCD00042203
EINECS：
000-000-0
BRN：
3117772
InChI：
InChI=1/C2HF3O/c3-1(4)2(5)6/h1H

生产制备方法及用途展开↓

制备方法

主要用作农药和医药的中间体。

用途简介

用途

主要用作农药和医药的中间体。

物化性质展开↓

密度：
1.3g/cm3
熔点：
42 °C
沸点：
126 °C
闪点：
126-127°C/15mm
折射率：
1.247
蒸汽压：
200mmHg at 25°C
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）：35-37

5.       沸点（ºC,常压）：126

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：无可用

8.       闪点（ºC）：126-127

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
危险类别码：
R36/37/38
安全说明：
S26-S36/37/39-S37/39
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 348-51-6

    2-氯氟苯

  • +

  • 75-36-5

    乙酰氯

  • →

  • 2923-66-2

    3-氯-4-氟苯乙酮

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: 1-(3-Chloro-4-fluorophenyl)ethan-1-one 97% Material Safety Data Sheet
Synonym:
CAS: 2923-66-2
Section 1 - Chemical Product   MSDS Name:1-(3-Chloro-4-fluorophenyl)ethan-1-one 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2923-66-2 1-(3-Chloro-4-fluorophenyl)ethan-1-one 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2923-66-2: 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: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 126 - 128 deg C @15mmHg
Freezing/Melting Point: 40 - 42 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: C8H6ClFO
Molecular Weight: 173
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2923-66-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3-Chloro-4-fluorophenyl)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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 2923-66-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2923-66-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2923-66-2 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：41.16

2、   摩尔体积（m3/mol）：137.1

3、   等张比容（90.2K）：335.4

4、   表面张力（dyne/cm）：35.8

5、   极化率（10-24cm3）：16.32

计算化学数据

1.疏水参数计算参考值（XlogP）:无

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17.1

7.重原子数量:11

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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