4-磺基-2,3,5,6-四氟苯甲酸

4-磺基-2,3,5,6-四氟苯甲酸 基本信息
CAS号 125662-60-4 分子式 C7H2F4O5S
分子量 274.14600 精确质量  273.95600
PSA  100.05000 LogP  2.26870

基本信息 展开↓

CAS号:
125662-60-4
3D弹球模型:
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分子式:
C7H2F4O5S
分子量:
274.14600
中文名称:
4-磺基-2,3,5,6-四氟苯甲酸
英文名称:
4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid
中文别名:
4-磺基-2,3,5,6-四氟苯甲酸
英文别名:
4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid;
2,3,5,6-Tetrafluoro-4-sulfobenzoic acid;
4-SULFO-2,3,5,6-TETRAFLUOROBENZOIC ACID;
2,3,5,6-tetrafluoro-4-sulfobenzoic acid
精确分子量/精确质量:
273.95600
极性分子表面积/PSA:
100.05000
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:
The Key: JNESNWCWZVATQY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.936g/cm3
折射率:
1.531
其它信息:

1.        性状:未确定

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):未确定

5.         沸点(ºC,常压):未确定

6.         沸点(ºC,KPa):未确定

7.         折射率:未确定

8.         闪点(ºC):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(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:未确定

合成路线查看所有的合成路线

  • 602-94-8

    2,3,4,5,6-五氟苯甲酸

  • 125662-60-4

    4-磺基-2,3,5,6-四氟苯甲酸

  • 5211-44-9

    2,3,5,6-四氟-4-巯基苯甲酸

  • 125662-60-4

    4-磺基-2,3,5,6-四氟苯甲酸

MSDS 展开↓

  4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 1C    
    Category 1
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statements        Causes severe skin burns and eye damage    
  Precautionary statements:
  [Prevention]        Do not breathe dust/fume/gas/mist/vapours/spray.    
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
    IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
  [Response]
    breathing.
    IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    Wash contaminated clothing before reuse.
    Immediately call a POISON CENTER or doctor/physician.
  [Storage]        Store locked up.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid    
  Percent:        >95.0%(LC)(T)    
    125662-60-4
  CAS Number:
  Chemical Formula:        C7H2F4O5S    
  4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Immediately call a POISON CENTER or doctor/physician.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. Immediately call a POISON CENTER or doctor/physician.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing.Immediately call a POISON CENTER or
    doctor/physician.
  Ingestion:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT    
    induce vomiting.
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: 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 extra personal protective equipment (P3 filter respirator for toxic particles). Keep    
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by 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
  Precautions for safe 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 closed system if possible. Use a local exhaust if dust or aerosol will be
    generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store under inert gas.
    Protect from moisture.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Hygroscopic
  Packaging material:        Comply with laws.    

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
  4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
  Hand protection:        Impervious gloves.    
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Solid
  Physical state (20°C):
  Form:        Crystal- Powder    
  Colour:        Slightly pale yellow - Reddish yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        No data available    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]        No data available    

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen fluoride, Sulfur oxides
  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:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
    No data available
  Soil adsorption (Koc):
  4-Sulfo-2,3,5,6-tetrafluorobenzoic Acid

Section 12. ECOLOGICAL INFORMATION
  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:        8: Corrosive.    
    1759
  UN-No:
  Proper shipping name:        Corrosive solid, n.o.s.    
  Packing group:        III    

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): 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:43.82

2、摩尔体积(cm3/mol):141.5

3、等张比容(90.2K):390.1

4、表面张力(dyne/cm):57.6

5、介电常数:无可用的

6、极化率(10-24cm3):17.37

7、单一同位素质量:273.955906 Da

8、标称质量:274 Da

9、平均质量:274.1464 Da

计算化学数据


1.疏水参数计算参考值(XlogP):0.6

2.氢键供体数量:2

3.氢键受体数量:9

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100

7.重原子数量:17

8.表面电荷:0

9.复杂度:391

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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