4-氯-2-甲基苯硼酸

4-氯-2-甲基苯硼酸 基本信息
CAS号 209919-30-2 分子式 C7H8BClO2
分子量 170.40100 精确质量  170.03100
PSA  40.46000 LogP  0.32820

基本信息 展开↓

CAS号:
209919-30-2
3D弹球模型:
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分子式:
C7H8BClO2
分子量:
170.40100
中文名称:
4-氯-2-甲基苯硼酸
英文名称:
(4-chloro-2-methylphenyl)boronic acid
中文别名:
4-氯-2-甲基苯硼酸;
4-氯邻甲基苯硼酸;
4-氯-2-甲基苯基硼酸;
2-甲基-4-氯苯硼酸
英文别名:
(4-chloro-2-methylphenyl)boronic acid;
2-methyl-4-chlorophenyl-boronic acid;
4-chloro-o-tolueneboronic acid;
4-chloro-2-methylbenzeneboronic acid;
4-Chloro-2-Methylbenzeneboronic Acid;
4-Chloro-o-tolylboronic Acid;
4-Chloro-2-methylphenylboronic Acid;
4-Chloro-o-tolylboronic acid;
4-Chloro-2-methylphenylboronic acid
精确分子量/精确质量:
170.03100
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。
贝尔斯坦号/MDL:
MFCD02683107
InChI:
InChI=1/C7H8BClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,1H3

物化性质展开↓

密度:
1.26 g/cm3
熔点:
193-195°C
沸点:
314.9ºC at 760 mmHg
闪点:
144.2ºC
折射率:
1.549
蒸汽压:
0.000192mmHg at 25°C
存储条件/存储方法:

保存方法:密闭,阴凉,通风燥处

稳定性相关:

避氧化物

其它信息:

1.      性状:粉末

2.      密度(g/mL):未确定

3.      相对蒸汽密度(g/mL,空气=1)未确定

4.      熔点(ºC):193-195

5.      沸点(ºC,常压):未确定

6.      沸点(ºC16mmHg):未确定

7.      折射率:未确定

8.      闪点(º C):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↓

海关代码:
2931900090
危险类别码:
R36/37/38
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

  • 14495-51-3

    2-溴-5-氯甲苯

  • ~79%

  • 209919-30-2

    4-氯-2-甲基苯硼酸

毒理性展开↓

生态数据:

1、其它有害作用:通常对水是稍微危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

  4-Chloro-2-methylphenylboronic Acid (contains varying Revision number: 6
  amounts of Anhydride)
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        4-Chloro-2-methylphenylboronic Acid (contains varying amounts of Anhydride)    
                  
  Revision number:        6    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
    Warning
  Signal word
  Hazard statements        Causes skin irritation    
    Causes serious eye irritation
  Precautionary statements:
    Wash hands thoroughly after handling.
  [Prevention]
    Wear protective gloves/eye protection/face protection.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
  [Response]
    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    
    4-Chloro-2-methylphenylboronic Acid (contains varying amounts of Anhydride)
  Components:
  Percent:        ....    
    209919-30-2
  CAS Number:
  Synonyms:        4-Chloro-2-methylbenzeneboronic Acid (contains varying amounts of Anhydride) , 4-    
    Chloro-o-tolylboronic Acid (contains varying amounts of Anhydride)
  Chemical Formula:        C7H8BClO2    
  varying amounts of Anhydride)

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.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.    
    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 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 away from incompatible materials such as oxidizing agents.
    Comply with laws.
  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.    
    Safety glasses. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  varying amounts of Anhydride)

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Form:        Crystal- Powder    
  Colour:        White - Very pale yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:195°C
  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]
  Soluble:        Methanol    

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, Boron oxides , 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
  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.
  varying amounts of Anhydride)

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
  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

海关数据查看详细

中国海关编码:2931900090

概述:
2931900090. 其他有机-无机化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 最惠国关税:6.5%. 普通关税:30.0%
摘要/Summary:
2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积40.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:132

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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