3-氯邻苯二酚

3-氯邻苯二酚 基本信息
CAS号 4018-65-9 分子式 C6H5ClO2
分子量 144.55600 精确质量  143.99800
PSA  40.46000 LogP  1.75120

基本信息 展开↓

CAS号:
4018-65-9
3D弹球模型:
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分子式:
C6H5ClO2
分子量:
144.55600
中文名称:
3-氯邻苯二酚
英文名称:
3-chlorocatechol
中文别名:
3-氯邻苯二酚;
1-氯-2,3-二羟基苯;
3-氯-1,2-苯二酚
英文别名:
3-chlorocatechol;
1-Chloro-2,3-dihydroxybenzene;
3-chlorobenzene-1,2-diol;
3-Chlorocatechol;
3-Chlorobenzene-1,2-diol
精确分子量/精确质量:
143.99800
极性分子表面积/PSA:
40.46000
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/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

物化性质展开↓

密度:
1.471g/cm3
熔点:
49ºC
沸点:
138ºC / 20mmHg
闪点:
97.1ºC
折射率:
1.629
蒸汽压:
0.0299mmHg at 25°C
存储条件/存储方法:

避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定

安全信息展开↓

危险类别码:
23/24/25-36/37/38
安全说明:
26-36/37/39
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。
:

合成路线查看所有的合成路线

  • 1927-94-2

    3-氯水杨醛

  • ~87%

  • 4018-65-9

    3-氯邻苯二酚

  • 86992-79-2

    3,5-Cyclohexadiene-1,2-diol, 3-chloro-, (1R,2R)-rel-

  • ~58%

  • 4018-65-9

    3-氯邻苯二酚

  • 108-43-0

    3-氯苯酚

  • 4018-65-9

    3-氯邻苯二酚

  • +

  • 1392229-29-6

    (4S,5S)-3-chloro-4,5-dihydroxycyclohex-2-enone

毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境.

MSDS 展开↓

  3-Chlorocatechol      Revision number: 5    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        3-Chlorocatechol    
    
  Revision number:        5    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 4    
    Category 4
  Acute toxicity (Dermal)
  Acute toxicity (Inhalation)        Category 4    
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
    Harmful if swallowed, in contact with skin or if inhaled
  Hazard statements
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Avoid breathing dust/fume/gas/mist/vapours/spray.
  [Prevention]
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
  [Response]        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for    
    breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
    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.
    Wash contaminated clothing before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.
  3-Chlorocatechol

Section 2. HAZARDS IDENTIFICATION
  [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:        3-Chlorocatechol    
    >98.0%(GC)(T)
  Percent:
  CAS Number:        4018-65-9    
    1-Chloro-2,3-dihydroxybenzene
  Synonyms:
  Chemical Formula:        C6H5ClO2    

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician 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:
  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.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  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
  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 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 away from incompatible materials such as oxidizing agents.
  3-Chlorocatechol

Section 7. HANDLING AND STORAGE
    Hygroscopic
  Packaging material:        Comply with laws.    

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    
  Colour:        White - Pale yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:49°C
  Boiling point/range:        138°C/2.7kPa    
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Relative density:
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]        No data available    

Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Chemical stability:
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
  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
  3-Chlorocatechol

Section 12. ECOLOGICAL INFORMATION
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
    No data available
  Log Pow:
  Soil adsorption (Koc):        No data available    
    No data available
  Henry's Law
  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
    Does not correspond to the classification standard of the United Nations
  Hazards Class:
  UN-No:        Not listed    

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↓

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:10

6.拓扑分子极性表面积40.5

7.重原子数量:9

8.表面电荷:0

9.复杂度:97.1

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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