2-氨基-5-溴-2'-氟二苯甲酮

2-氨基-5-溴-2'-氟二苯甲酮 基本信息
CAS号 1479-58-9 分子式 C13H9BrFNO
分子量 294.11900 精确质量 　292.98500
PSA 　43.09000 LogP 　3.98260
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目录
基本信息 物化性质 安全信息 MSDS 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
1479-58-9
3D弹球模型：
立即前往扯扯看
分子式：
C13H9BrFNO
分子量：
294.11900
中文名称：
2-氨基-5-溴-2'-氟二苯甲酮
英文名称：
2-Amino-2'-fluoro-5-bromobenzophenone
中文别名：
2-氨基-5-溴-2'-氟二苯甲酮;
2-氨基-5-溴-2’-氟二苯甲酮
英文别名：
2-Amino-2'-fluoro-5-bromobenzophenone;
2-AMINO-2`-FLUORO-5-BROMOBENZOPHENONE;
2-Amino-2'-Fluoro-5-Bromobenzophenone;
2-Amino-2′-fluoro-5-bromobenzophenone;
2-Amino-5-brom-2'-fluor-benzophenon;
5-bromo-2'-fluoro-2-aminobenzophenone;
2-Amino-5-bromo-2zzhlxy-fluorobenzophenone;
2-Amino-5-bromo-2'-fluorobenzophenone;
2-AMINO-5-BROMO-2'-FLUOROBENZOPHENONE
精确分子量/精确质量：
292.98500
极性分子表面积/PSA：
43.09000
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。
EINECS：
216-037-2
InChI：
InChI=1/C13H9BrFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2

物化性质展开↓

外观与性状：
黄色结晶粉末
密度：
1.546 g/cm3
熔点：
100-104 °C
沸点：
450.9ºC at 760 mmHg
闪点：
226.5ºC
水溶解性：
insoluble
折射率：
1.633
蒸汽压：
2.54E-08mmHg 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。

稳定性相关：

常温常压下稳定，避免与不相容材料接触。

与强氧化剂反应。

其它信息：

1.      性状：黄色粉末

2.      密度（g/mL,25℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：100-104

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC,3mmHg）：未确定

7.      折射率(n20/D)：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（mmHg,20ºC）：未确定

12.   饱和蒸气压（kPa,25ºC）：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：不溶于水

安全信息展开↓

海关代码：
2922399090
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
  2-Amino-5-bromo-2’-fluorobenzophenone
    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.
    2-Amino-5-bromo-2’-fluorobenzophenone
    Ingredient name:
    CAS number:        1479-58-9    
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:        C13H9BrFNO    
    Molecular weight:        294.1    
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 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：2922399090

概述：
2922399090 其他氨基醛、氨基酮及其盐（包括氨基醌及其盐，但含有一种以上含氧基的除外）. 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:30.0%
申报要素：
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary：
2922399090 other amino-aldehydes, amino-ketones and amino-quinones, other than those containing more than one kind of oxygen function; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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：67.96

2、摩尔体积（cm3/mol）：190.2

3、等张比容（90.2K）：510.3

4、表面张力（dyne/cm）：51.8

5、介电常数：无可用的

6、极化率（10-24cm3）：26.94

7、单一同位素质量：292.985147 Da

8、标称质量：293 Da

9、平均质量：294.1191 Da

计算化学数据

1.疏水参数计算参考值（XlogP）:3.9

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:2

5.互变异构体数量:4

6.拓扑分子极性表面积43.1

7.重原子数量:17

8.表面电荷:0

9.复杂度:287

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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