4-溴-N,N-二甲基苯磺酰胺

4-溴-N,N-二甲基苯磺酰胺 基本信息
CAS号 707-60-8 分子式 C8H10BrNO2S
分子量 264.14000 精确质量 　262.96200
PSA 　45.76000 LogP 　2.78020
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 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：
707-60-8
3D弹球模型：
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分子式：
C8H10BrNO2S
分子量：
264.14000
中文名称：
4-溴-N,N-二甲基苯磺酰胺
英文名称：
4-Bromo-N,N-dimethylbenzenesulfonamide
中文别名：
4-溴-N,N-二甲基苯磺酰胺;
4-溴-N,N-二甲基苯磺胺
英文别名：
4-Bromo-N,N-dimethylbenzenesulfonamide;
BENZENESULFONAMIDE,p-BROMO-N,N-DIMETHYL;
Benzenesulfonamide,4-bromo-N,N-dimethyl;
p-Bromo-N,N-dimethylbenzenesulfonamide;
4-bromo-benzenesulfonic acid dimethylamide;
4-Bromobenzenedimethylsulfonamide;
1-bromo-N,N-dimethylbenzenesulfonamide;
n,n-dimethyl 4-bromobenzenesulfonamide;
4-bromo-N,N-dimethylbenzenesulphonamide;
4-Brom-benzolsulfonsaeure-dimethylamid;
4-Bromo-N,N-DiMethyl-Benzenesulfonamide
精确分子量/精确质量：
262.96200
极性分子表面积/PSA：
45.76000
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：
MFCD00017834
InChI：
InChI=1/C8H10BrNO2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3

物化性质展开↓

密度：
1.543 g/cm3
熔点：
88-90ºC
沸点：
329ºC at 760 mmHg
闪点：
152.8ºC
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

稳定性相关：

远离氧化物。

其它信息：

1.       性状：白色粉末。

2.       密度（g/mL,25/4℃）：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,5.2kPa）：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（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：
2935009090
危险标志：
Xi

合成路线查看所有的合成路线

  • 124-40-3

    二甲胺

  • +

  • 98-58-8

    对溴苯磺酰氯

  • →

    ~95%

  • 707-60-8

    4-溴-N,N-二甲基苯磺酰胺

  • 106-53-6

    4-溴苯硫酚

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • →

    ~56%

  • 707-60-8

    4-溴-N,N-二甲基苯磺酰胺

  • 506-59-2

    盐酸二甲胺

  • +

  • 98-58-8

    对溴苯磺酰氯

  • →

    ~34%

  • 707-60-8

    4-溴-N,N-二甲基苯磺酰胺

化学图谱

  1. 4-溴-N,N-二甲基苯磺胺质谱(MS)

  2. 4-溴-N,N-二甲基苯磺胺红外图谱(IR1)

  3. 4-溴-N,N-二甲基苯磺胺红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DB0700000
CHEMICAL NAME :
Benzenesulfonamide, p-bromo-N,N-dimethyl-
CAS REGISTRY NUMBER :
707-60-8
BEILSTEIN REFERENCE NO. :
2838162
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H10-Br-N-O2-S
MOLECULAR WEIGHT :
264.16
WISWESSER LINE NOTATION :
ER DSWN1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. (Washington, DC) Volume(issue)/page/year: 5,41,1953
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 8,548,1965
毒理学数据：

1、急性毒性：小鼠（腹膜）LD50： 1mg/kg；
             大鼠（口服）LD50： 500 mg/kg

由于食盐的LD50是3,000 mg/kg，BPA的急性毒性程度与食盐同。

生态数据：

对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。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
  N,N-Dimethyl 4-bromobenzenesulfonamide
    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.
    N,N-Dimethyl 4-bromobenzenesulfonamide
    Ingredient name:
    CAS number:        707-60-8    
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:        C8H10BrNO2S    
    Molecular weight:        264.1    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen bromide, 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
    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：2935009090

概述：
2935009090 其他磺（酰）胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:35.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2935009090 other sulphonamides VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:35.0%

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：56.42

2、   摩尔体积（m3/mol）：171.1

3、   等张比容（90.2K）：440.7

4、   表面张力（dyne/cm）：43.9

5、   介电常数（F/m）：

6、   偶极距（D）：

7、   极化率（10-24cm3）：22.37

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:0

3.氢键受体数量:3

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45.8

7.重原子数量:13

8.表面电荷:0

9.复杂度:250

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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  • 106-53-6

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  • 68-12-2

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