2-氯-4-氟苯甲酸甲酯

2-氯-4-氟苯甲酸甲酯 基本信息
CAS号 85953-29-3 分子式 C8H6ClFO2
分子量 188.58300 精确质量  188.00400
PSA  26.30000 LogP  2.26570

基本信息 展开↓

CAS号:
85953-29-3
3D弹球模型:
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分子式:
C8H6ClFO2
分子量:
188.58300
中文名称:
2-氯-4-氟苯甲酸甲酯
英文名称:
Methyl 2-Chloro-4-fluorobenzoate
中文别名:
2-氯-4-氟苯甲酸甲酯;
2-氯-4-氟苯羧酸甲酯
英文别名:
Methyl 2-Chloro-4-fluorobenzoate;
Methyl 2-chloro-4-fluorobenzoate
精确分子量/精确质量:
188.00400
极性分子表面积/PSA:
26.30000
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:
MFCD00173937
InChI:
InChI=1/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3

物化性质展开↓

密度:
1.477g/cm3
熔点:
103-105ºC
沸点:
110 °C
闪点:
103-105°C/15mm
折射率:
1.51
存储条件/存储方法:

密闭,阴凉,干燥处

稳定性相关:

按规定使用和贮存的不会分解,避氧化物

其它信息:

1.     性状:液体

2.     密度(g/mL25ºC):未确定

3.     相对蒸汽密度(g/mL,空气=1):未确定

4.     熔点(ºC):未确定

5.     沸点(ºC,常压):未确定

6.     沸点(ºC15mmHg):103-105

7.     折射率:未确定

8.     闪点(ºC15mmHg):103-105

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,):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(正辛醇/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↓

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

合成路线查看所有的合成路线

  • 13324-11-3

    2-氯-4-硝基苯甲酸甲酯

  • ~97%

  • 85953-29-3

    2-氯-4-氟苯甲酸甲酯

  • 67-56-1

    甲醇

  • +

  • 2252-51-9

    2-氯-4-氟苯甲酸

  • ~97%

  • 85953-29-3

    2-氯-4-氟苯甲酸甲酯

  • 1996-41-4

    2-氯-4-氟苯酚

  • +

  • 79-22-1

    氯甲酸甲酯

  • 85953-29-3

    2-氯-4-氟苯甲酸甲酯

毒理性展开↓

生态数据:

对水是稍微危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: Methyl 2-chloro-4-fluorobenzoate 97% Material Safety Data Sheet
Synonym:
CAS: 85953-29-3
Section 1 - Chemical Product   MSDS Name:Methyl 2-chloro-4-fluorobenzoate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
85953-29-3 Methyl 2-chloro-4-fluorobenzoate 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 85953-29-3: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 103 - 105 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: C8H6ClFO2
Molecular Weight: 189

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases, 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# 85953-29-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-chloro-4-fluorobenzoate - 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# 85953-29-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 85953-29-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 85953-29-3 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):无

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:174

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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