3-溴-4-氟苯乙烯酸

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学

3-溴-4-氟苯乙烯酸 基本信息

中文名称:
3-溴-4-氟苯乙烯酸 
中文别名:
3-溴-4-氟苯乙烯酸;
3-溴-4-氟肉桂酸 
英文名称:
2-Propenoic acid,3-(3-bromo-4-fluorophenyl)-
英文别名:
3-Bromo-4-Fluorocinnamic Acid;
3-Bromo-4-fluorocinnamic acid;
3-BROMO-4-FLUOROCINNAMIC ACID 
CAS No.:
160434-49-1
分 子 式:
C9H6BrFO2
分 子 量:
245.05
精确分子量:
243.95400
PSA:
37.30000
MDL:
MFCD00143095
BRN:
8977970
InChI:
InChI=1/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-2+
危险品标志:
IrritantXi
风险术语:
R36/37/38;
安全术语:
S28;S26;
分子结构式:
SDS:
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3-溴-4-氟苯乙烯酸 制备方法及用途

制备方法

化学试剂、有机中间体、精细化学品、药物研发

用途简介

用途

化学试剂、有机中间体、精细化学品、药物研发

3-溴-4-氟苯乙烯酸 物化性质

外观与性状:
淡黄色固体
密度:
1.685 g/cm3
熔点:
189-192 °C
沸点:
337.4ºC at 760 mmHg
闪点:
157.9ºC
蒸汽压:
4.1E-05mmHg at 25°C
存储条件/存储方法:

保存方法:密闭,阴凉,通风干燥处

稳定性相关:

避氧化物

其它信息:

1.      性状:奶油色粉末

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):190-192

5.      沸点(ºC,常压):未确定

6.      沸点(ºC  0.1mmHg):未确定

7.      折射率:未确定

8.      闪点(ºF):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:不能溶解于水的

3-溴-4-氟苯乙烯酸 安全信息

危险类别码:
R36/37/38
安全说明:
S28A-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。
S28:接触皮肤之后,立即使用大量皂液洗涤。
危险标志:
Xi:Irritant;

3-溴-4-氟苯乙烯酸 毒理性

生态数据:

1、其它有害作用:通常对水不危害的,若无政府许可,勿将材料排入周围环境。

3-溴-4-氟苯乙烯酸 MSDS

Name: 3-Bromo-4-Fluorocinnamic Acid 99+% Material Safety Data Sheet
Synonym: None known
CAS: 160434-49-1
Section 1 - Chemical Product   MSDS Name:3-Bromo-4-Fluorocinnamic Acid 99+% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
160434-49-1 3-Bromo-4-Fluorocinnamic Acid 99+ unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Avoid generating dusty conditions.
Provide ventilation.

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

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# 160434-49-1: 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 protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: light yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 189.00 - 191.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density:
Molecular Formula: C9H6BrFO2
Molecular Weight: 245.05

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas, hydrogen bromide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 160434-49-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Bromo-4-Fluorocinnamic Acid - 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: 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 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 160434-49-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 160434-49-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 160434-49-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

3-溴-4-氟苯乙烯酸 分子结构与计算化学数据

计算化学数据

1、   疏水参数计算参考值(XlogP):3.3

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:1

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):40.1

7、   重原子数量:13

8、   表面电荷:-1

9、   复杂度:212

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:1

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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