4-溴-2,6-二氟苯酚

4-溴-2,6-二氟苯酚 基本信息
CAS号 104197-13-9 分子式 C6H3BrF2O
分子量 208.98800 精确质量 　207.93400
PSA 　20.23000 LogP 　2.43290
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
104197-13-9
3D弹球模型：
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分子式：
C6H3BrF2O
分子量：
208.98800
中文名称：
4-溴-2,6-二氟苯酚
英文名称：
4-Bromo-2,6-difluorophenol
中文别名：
4-溴-2,6-二氟苯酚;
2,6-二氟-4-溴苯酚
英文别名：
4-Bromo-2,6-difluorophenol;
4-BROMO-2,6-DIFLUOROPHENOL;
4-Bromo-2,6-Difluorophenol
精确分子量/精确质量：
207.93400
极性分子表面积/PSA：
20.23000
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：
MFCD00236213
BRN：
8543473
InChI：
InChI=1/C6H3BrF2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

物化性质展开↓

密度：
1.858 g/cm3
熔点：
50°C
沸点：
180.2ºC at 760 mmHg
闪点：
62.8ºC
折射率：
1.549
蒸汽压：
0.668mmHg at 25°C
存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。远离氧化剂。

稳定性相关：

常温常压下稳定，避免与强氧化剂接触。

 

其它信息：

 

安全信息展开↓

海关代码：
2908199090
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:Harmful;

合成路线查看所有的合成路线

  • 28177-48-2

    2,6-二氟苯酚

  • →

    ~90%

  • 104197-13-9

    4-溴-2,6-二氟苯酚

  • 461-96-1

    1-溴-3,5-二氟苯

  • →

    ~29%

  • 104197-13-9

    4-溴-2,6-二氟苯酚

  • 106-41-2

    4-溴苯酚

  • →

    ~3%

  • 2105-94-4

    4-溴-2-氟苯酚

  • +

  • 104197-13-9

    4-溴-2,6-二氟苯酚

毒理性展开↓

生态数据：

对水稍微危害，避免未稀释或大量的产品接触地下水、水道或污水系统。

若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
  4-Bromo-2,6-difluorophenol
    Product Name:
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    Wear protective gloves/protective clothing/eye protection/face protection
    P280:
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P304+P340:        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing    
    P405:        Store locked up    
Section 3. Composition/information on ingredients.
    4-Bromo-2,6-difluorophenol
    Ingredient name:
    CAS number:        104197-13-9    
Section 4. First aid measures
    Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    Skin contact:
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
    Ingestion:
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Not specified
    Appearance:
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C6H3BrF2O    
    Molecular weight:        209    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, hydrogen bromide.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2908199090

概述：
HS:2908199090 其他酚及酚醇的仅含卤素取代基的衍生物及其盐 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
HS: 2908199090. derivatives of polyphenols or phenol-alcohols containing only halogen substituents and their salts. VAT:17.0%. tax rebate rate:9.0%. supervision conditions:None. MFN tariff:5.5%. general tariff:30.0%

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：35.81

2、摩尔体积（cm3/mol）：112.4

3、等张比容（90.2K）：287

4、表面张力（dyne/cm）：42.4

5、介电常数：无可用的

6、极化率（10-24cm3）：14.19

7、单一同位素质量：207.933526Da

8、标称质量：208Da

9、平均质量：208.9882Da

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:1

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:2

6.拓扑分子极性表面积20.2

7.重原子数量:10

8.表面电荷:0

9.复杂度:110

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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