2,3,5-三氟溴苯

2,3,5-三氟溴苯 基本信息
CAS号 133739-70-5 分子式 C6H2BrF3
分子量 210.97900 精确质量 　209.92900
PSA 　0.00000 LogP 　2.86640
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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 毒性 MSDS 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
133739-70-5
3D弹球模型：
立即前往扯扯看
分子式：
C6H2BrF3
分子量：
210.97900
中文名称：
2,3,5-三氟溴苯
英文名称：
1-Bromo-2,3,5-trifluorobenzene
中文别名：
2,3,5-三氟溴苯;
1-溴-2,3,5-三氟苯
英文别名：
1-Bromo-2,3,5-trifluorobenzene;
1-bromo-2,3,5-trifluoro-benzene;
2,3,5-Trifluorobromobenzene;
3-bromo-1,2,5-trifluorobenzene;
2,3,5-trifluorobromo benzene;
2,3,5-trifluoro-1-bromobenzene
精确分子量/精确质量：
209.92900
极性分子表面积/PSA：
0.00000
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：
MFCD00012232
EINECS：
000-000-0
BRN：
7369071
InChI：
InChI=1/C6H2BrF3/c7-4-1-3(8)2-5(9)6(4)10/h1-2H

生产制备方法及用途展开↓

制备方法

1、医药、农药、液晶材料中间体。

用途简介

用途

1、   医药、农药、液晶材料中间体。

物化性质展开↓

外观与性状：
透明略黄色液体
密度：
1.758 g/mL at 25 °C(lit.)
沸点：
150.6ºC at 760mmHg
闪点：
89 °F
折射率：
n20/D 1.486(lit.)
蒸汽压：
4.85mmHg at 25°C
存储条件/存储方法：

保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险反应

避免氧化物

其它信息：

1.         性状：有芳香气味的无色液体

2.         密度（g/mL,25℃）：1.777

3.         相对蒸汽密度（g/mL,空气=1）：未确定

4.         熔点（ºC）：-19

5.         沸点（ºC,常压）：143

6.         沸点（ºC,KPa）：未确定

7.         折射率：n20/D 1.4860

8.         闪点（ºC）：55

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（Pa,20ºC）：未确定

12.      饱和蒸气压（KPa,20ºC）：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：不溶于水

 

安全信息展开↓

包装等级：
III
风险类别：
3
海关代码：
2903999090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R10;R36/37/38
安全说明：
S16-S26-S36/37/39
安全标志：
S16:远离火源。
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;

毒理性展开↓

生态数据：

通常对水是稍微有危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

  1-Bromo-2,3,5-trifluorobenzene      Revision number: 1    
  SAFETY DATA SHEET
Section 1. BASE INFORMATION
  Product name:        1-Bromo-2,3,5-trifluorobenzene    

  Revision number:        1    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS
  Flammable liquids        Category 3    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statement        Flammable liquid and vapour    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    Keep container tightly closed.
    Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary
    measures against ignition by the static discharge and the spark.
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  [Response]        IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,    
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
  [Storage]        Store in a well-ventilated place. Keep cool.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Substance
  Substance/mixture:
  1-Bromo-2,3,5-trifluorobenzene
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Component(s):        1-Bromo-2,3,5-trifluorobenzene    
  Percent:        >98.0%(GC)    
  CAS Number:        133739-70-5    
  Chemical Formula:        C6H2BrF3    
Section 4. FIRST AID MEASURES
    Remove victim to fresh air and keep at rest in a position comfortable for breathing.
  Inhalation:
    Get medical advice/attention if you feel unwell.
    Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
  Skin contact:
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Extinguishing media not to Solid streams of water
  be used:
  Specific hazards:        Take care as it may decompose upon combustion or in high temperatures to    
    generate poisonous fume.
  Specific methods:        Fire-extinguishing work is done from the windward and the suitable fire-extinguishing    
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by
    spraying with water. Eliminate all ignition sources if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
  emergency procedures: around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an
  containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding.
  up: Adhered or collected material should be promptly disposed of, in accordance with
    appropriate laws and regulations.
  Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
  hazards:        case of a fire. Use spark-proof tools and explosion-proof equipment.    
Section 7. HANDLING AND STORAGE
  Handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapor or mist. Keep away from heat/sparks/open flame/hot
    surfaces. -No smoking. Take measures to prevent the build up of electrostatic
    charge. Use explosion-proof equipment. Wash hands and face thoroughly after
    handling.
    Use a closed system if possible. Use a ventilation, local exhaust if vapor or aerosol
    will be generated.
  Advice on safe handling:        Avoid contact with skin, eyes and clothing.    
  Storage
  Storage conditions:        Keep container tightly closed. Store in a cool, dark and well-ventilated place.    
    Store away from incompatible materials such as oxidizing agents.
  1-Bromo-2,3,5-trifluorobenzene
Section 7. HANDLING AND STORAGE
  Packaging material:        Law is followed.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.    
  Personal protective equipment
  Respiratory protection: Vapor respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        clear    
  Color:        Pale yellow - Yellow    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling Point/Range:        No data available    
  Flash Point:        32°C    
  Explosive limits
  Lower:        No data available    
  Upper:        No data available    
  Density:        1.79    
  Solubility:        No data available    
Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
    No special reactivity has been reported.
  Reactivity:
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen fluoride, Hydrogen bromide
  Products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
    No data available
  Crustacea:
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
    No data available
  Henry's Law
  constant(PaM3/mol):
  1-Bromo-2,3,5-trifluorobenzene
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
    incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
    disposing of the substance.
Section 14. TRANSPORT INFORMATION
  Hazards Class:        3: Flammable liquid.    
  UN-No:        1993    
    Flammable liquid, n.o.s.
  Proper shipping name:
  Packing group:        III    
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26,
  2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
    prescribed.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2903999090

概述：
2903999090 其他芳烃卤化衍生物. 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
摘要/Summary：
2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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：33.92

2、摩尔体积（cm3/mol）：118.2

3、等张比容（90.2K）：279.1

4、表面张力（dyne/cm）：31

5、介电常数：无可用的

6、极化率（10-24cm3）：13.44

7、单一同位素质量：209.92919 Da

8、标称质量：210 Da

9、平均质量：210.9793 Da

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:3

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:10

8.表面电荷:0

9.复杂度:120

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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