5-氯-2-氟苯磺酰基氯

5-氯-2-氟苯磺酰基氯 基本信息
CAS号 351003-49-1 分子式 C6H3Cl2FO2S
分子量 229.05600 精确质量 　227.92100
PSA 　42.52000 LogP 　3.48740
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目录
基本信息 物化性质 安全信息 毒性 MSDS 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
351003-49-1
3D弹球模型：
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分子式：
C6H3Cl2FO2S
分子量：
229.05600
中文名称：
5-氯-2-氟苯磺酰基氯
英文名称：
5-CHLORO-2-FLUOROBENZENESULFONYL CHLORIDE
中文别名：
5-氯-2-氟苯磺酰基氯;
5-氯-2-氟-1-磺酰氯;
5-氯-2-氟苯磺酰氯
英文别名：
5-CHLORO-2-FLUOROBENZENESULFONYL CHLORIDE;
5-chloro-2-fluorobenzene-1-sulfonyl chloride;
5-chloro-2-fluoro-benzenesulfonyl Chloride;
5-chloro-2-fluorophenylsulfonyl chloride;
5-Chloro-2-fluorobenzenesulphonyl chloride;
5-Chloro-2-fluorobenzene-1-sulfonyl chloride;
3-chloro-6-fluorobenzenesulfonyl chloride
精确分子量/精确质量：
227.92100
极性分子表面积/PSA：
42.52000
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：
MFCD03094221
EINECS：
000-000-0
PubChem：
24879766
InChI：
InChI=1/C6H3Cl2FO2S/c7-4-1-2-5(9)6(3-4)12(8,10)11/h1-3H

物化性质展开↓

密度：
1.61 g/cm3
熔点：
41-44 °C(lit.)
沸点：
283.6ºC at 760 mmHg
闪点：
>230 °F
折射率：
1.55
存储条件/存储方法：

保存方法：密闭，阴凉，通风干燥处

稳定性相关：

避氧化物、水分、碱

其它信息：

1.     性状：白色或奶油色的晶体

2.     密度（g/mL20ºC）：未确定

3.     相对蒸汽密度（g/mL,空气=1）：未确定

4.     熔点（ºC）：41-44

5.     沸点（ºC,常压）：未确定

6.     沸点（ºC0.35mmHg）：未确定

7.     折射率：未确定

8.     闪点（ºF）：>230

9.     比旋光度（º）：未确定

10.  自燃点或引燃温度（ºC）：>110

11.  蒸气压（kPa,）：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：与水发生反应

安全信息展开↓

包装等级：
II
风险类别：
8
海关代码：
2904909090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R14
安全说明：
S22-S26-S36/37/39-S45
安全标志：
S22:不要吸入粉尘。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
C: Corrosive;Xi: Irritant;

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↓

  Material Safety Data Sheet
Section 1. Identification of the substance
  5-Chloro-2-fluorobenzenesulfonyl chloride
    Product Name:
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H314:        Causes severe skin burns and eye damage    
    P280:        Wear protective gloves/protective clothing/eye protection/face protection    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P310:        Immediately call a POISON CENTER or doctor/physician    
Section 3. Composition/information on ingredients.
    Ingredient name:        5-Chloro-2-fluorobenzenesulfonyl chloride    
    CAS number:        351003-49-1    
Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    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.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    
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
    This product should be handled only by, or under the close supervision of, those properly qualified
    Handling:
    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, refrigerated.    
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
    Appearance:        Not specified    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C6H3Cl2FO2S
    Molecular weight: 229.1
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen chloride, hydrogen fluoride, sulfur oxides.
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
    UN Number:        UN3261 Class: 8 Packing group: II    
    Proper shipping name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (5-Chloro-2-fluorobenzenesulfonyl chloride)
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：2904909090

概述：
2904909090 其他烃的磺化、硝化、亚硝化衍生物（不论是否卤化）. 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:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated 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↓

计算化学数据

1.疏水参数计算参考值（XlogP）:2.7

2.氢键供体数量:0

3.氢键受体数量:3

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42.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:249

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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