4-氨基-2-氟苯酚

4-氨基-2-氟苯酚 基本信息
CAS号 399-96-2 分子式 C6H6FNO
分子量 127.11600 精确质量  127.04300
PSA  46.25000 LogP  1.69470

基本信息 展开↓

CAS号:
399-96-2
3D弹球模型:
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分子式:
C6H6FNO
分子量:
127.11600
中文名称:
4-氨基-2-氟苯酚
英文名称:
4-Amino-2-fluorophenol
中文别名:
4-氨基-2-氟苯酚;
3-氟-4-羟基苯胺;
2-氟-4-氨基苯酚
英文别名:
4-Amino-2-fluorophenol;
3-Fluoro-4-hydroxyaniline;
4-Amino-2-Fluorophenol;
4-AMINO-2-FLUOROPHENOL
精确分子量/精确质量:
127.04300
极性分子表面积/PSA:
46.25000
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/C6H6FNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2

物化性质展开↓

密度:
1.347 g/cm3
熔点:
170-172°C
沸点:
263.3ºC at 760 mmHg
闪点:
113.1ºC
其它信息:

一、物性数据

性状:不可用

密度(g/mL,25/4): 不可用

相对蒸汽密度(g/mL,空气=1)不可用

熔点(ºC):170-172

沸点(ºC,常压):不可用

沸点(ºC,5.2kPa): 不可用

折射率: 不可用

闪点(ºC): 不可用

比旋光度(º): 不可用

自燃点或引燃温度(ºC): 不可用

蒸气压(kPa,25ºC): 不可用

饱和蒸气压(kPa,60ºC): 不可用

燃烧热(KJ/mol):不可用

临界温度(ºC): 不可用

临界压力(KPa): 不可用

油水(辛醇/水)分配系数的对数值:不可用 

爆炸上限(%,V/V):不可用

爆炸下限(%,V/V): 不可用

溶解性:不可用

安全信息展开↓

海关代码:
2907111000
危险类别码:
R20/21/22
安全说明:
S26-S36/37/39
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

  • 403-19-0

    2-氟-4-硝基苯酚

  • ~99%

  • 399-96-2

    4-氨基-2-氟苯酚

  • 1490139-07-5

    4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-fluorophenol

  • ~49%

  • 399-96-2

    4-氨基-2-氟苯酚

  • 455-93-6

    2-氟-4-硝基苯甲醚

  • 399-96-2

    4-氨基-2-氟苯酚

毒理性展开↓

毒理学数据:

二、毒理学数据:

急性毒性:不可用 。

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

  4-Amino-2-fluorophenol      Revision number: 1    
  SAFETY DATA SHEET

Section 1. BASE INFORMATION
  Product name:        4-Amino-2-fluorophenol    

  Revision number:        1    

Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
    Category 4
  Acute toxicity (Oral)
  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        Harmful if swallowed    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        Do not eat, drink or smoke when using this product.    
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
  [Response]
    Rinse mouth.
    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.
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        4-Amino-2-fluorophenol    
  Percent:        >98.0%(GC)(T)    
    399-96-2
  CAS Number:
  Synonyms:        3-Fluoro-4-hydroxyaniline    
  4-Amino-2-fluorophenol

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Chemical Formula:        C6H6FNO    

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.
  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.
    Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
  Ingestion:
  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:
    Take care as it may decompose upon combustion or in high temperatures to
  Specific hazards:
    generate poisonous fume.
    Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
  Specific methods:
    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.
    Avoid contact with skin, eyes and clothing.
  Advice on safe handling:
  Storage
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store under inert gas.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed.    

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.
  4-Amino-2-fluorophenol

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  Form:        crystal - powder    
    Pale yellow - Greyish yellow red
  Color:
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:164°C (dec.)
    No data available
  Boiling Point/Range:
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
  Upper:        No data available    
  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.    
  Conditions to avoid:        Air-sensitive    
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen fluoride
  Products:

Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
    No data available
  Reproductive toxicity:

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  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    
    No data available
  Soil adsorption (Koc):
  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    
    Not Listed
  UN-No:
  4-Amino-2-fluorophenol

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

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:32.36

2、   摩尔体积(m3/mol):94.3

3、   等张比容(90.2K):255.2

4、   表面张力(dyne/cm):53.5

5、   极化率10-24cm3):12.83

计算化学数据


1.疏水参数计算参考值(XlogP):1

2.氢键供体数量:2

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:7

6.拓扑分子极性表面积46.2

7.重原子数量:9

8.表面电荷:0

9.复杂度:99.1

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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