1-溴-2-氟-4-硝基苯

1-溴-2-氟-4-硝基苯 基本信息
CAS号 185331-69-5 分子式 C6H3BrFNO2
分子量 219.99600 精确质量 　218.93300
PSA 　45.82000 LogP 　3.01960
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
185331-69-5
3D弹球模型：
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分子式：
C6H3BrFNO2
分子量：
219.99600
中文名称：
1-溴-2-氟-4-硝基苯
英文名称：
1-Bromo-2-fluoro-4-nitrobenzene
中文别名：
1-溴-2-氟-4-硝基苯;
3-氟-4-溴硝基苯;
4-溴-3-氟硝基苯;
1-溴-2-氟-4-硝基;
3-氟-4-溴硝基苯4-溴-3-氟硝基苯
英文别名：
1-Bromo-2-fluoro-4-nitrobenzene;
1-Bromo-2-Fluoro-4-Nitrobenzene;
3-fluoro-4-bromonitrobenzene;
benzene,1-bromo-2-fluoro-4-nitro;
4-Bromo-3-fluoronitrobenzene
精确分子量/精确质量：
218.93300
极性分子表面积/PSA：
45.82000
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。
InChI：
InChI=1/C6H3BrFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

物化性质展开↓

密度：
1.808g/cm3
熔点：
91ºC
沸点：
252.9ºC at 760 mmHg
闪点：
106.7ºC
折射率：
1.579
蒸汽压：
0.0301mmHg at 25°C
其它信息：

1.      性状：未确定

2.      密度（g/mL25 ºC,）：未确定

3.      相对蒸汽密度（g/mL,空气=1）未确定

4.      熔点（ºC）：91

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC 0.8mmHg）：未确定

7.      折射率：未确定

8.      闪点（ºC 0.8mmHg）：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：未确定

安全信息展开↓

危险标志：
Xi

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MSDS 展开↓

  1-Bromo-2-fluoro-4-nitrobenzene      Revision number: 1    
  SAFETY DATA SHEET
Section 1. BASE INFORMATION
  Product name:        1-Bromo-2-fluoro-4-nitrobenzene    

  Revision number:        1    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statement        Causes skin irritation    
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        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: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        1-Bromo-2-fluoro-4-nitrobenzene    
  Percent:        >95.0%(GC)    
  CAS Number:        185331-69-5    
  Chemical Formula:        C6H3BrFNO2    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  1-Bromo-2-fluoro-4-nitrobenzene
Section 4. FIRST AID MEASURES
  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
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  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: Remove movable
    containers 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
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.
Section 7. HANDLING AND STORAGE
  Handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling:        Avoid contact with skin, eyes and clothing.    
  Storage
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store away from incompatible materials such as oxidizing agents.
    Law is followed.
  Packaging material:
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust 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):        Solid    
  Form:        crystal - powder    
  Color:        Pale yellow - Greyish reddish yellow    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:91 °C
  Boiling Point/Range:        No data available    
  1-Bromo-2-fluoro-4-nitrobenzene
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
    No data available
  Upper:
  Density:        No data available    
    Soluble in : Methanol
  Solubility:
Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        No special reactivity has been reported.    
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen fluoride,
  Products:        Hydrogen bromide    
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    
    No data available
  NTP =
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  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    
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and 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:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not Listed    
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.
  1-Bromo-2-fluoro-4-nitrobenzene

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）:2.5

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45.8

7.重原子数量:11

8.表面电荷:0

9.复杂度:161

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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