2-溴-4-硝基苯胺

2-溴-4-硝基苯胺 基本信息
CAS号 13296-94-1 分子式 C6H5BrN2O2
分子量 217.02000 精确质量 　215.95300
PSA 　71.84000 LogP 　3.04390
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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：
13296-94-1
3D弹球模型：
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分子式：
C6H5BrN2O2
分子量：
217.02000
中文名称：
2-溴-4-硝基苯胺
英文名称：
2-Bromo-4-nitroaniline
中文别名：
2-溴-4-硝基苯胺;
Bromobutenecistrans;
2-Bromo-2-butene;
2-bromobut-2-ene;
(2Z)-2-bromobut-2-ene;
(2E)-2-bromobut-2-ene;
2-Bromo-2-butene, mixture of cis and trans;
Borane dimethyl sulfide complex;
Borane dimethyl sulfide;
boron trihydride sulfanediyldimethane (1:1);
(methylsulfanyl)methane-borane (1:1);
Borane-methylsulfide complex;
Dimethylsulfide borane complex;
Borane-methyl sulfide complex;
Rifaprodin;
Rifater;
Rifobac;
Rifoldin;
Riforal;
Rimactan;
Rimycin;
Rifamycin SV Sodium;
Rifandin;
(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acet;
rifampicin;
Milmer;
Milmer 1;
Oxine-copper;
Copper 8-quinolinolate;
copper(2+) 8-hydroxyoctahydro-2H-quinolin-1-ide 8-hydroxy-2H-quinolin-1-ide (1:1:1);
quinolin-8-ol - copper (2:1);
copper(2+) diquinolin-8-olate;
copper(2+) bis(8-hydroxyquinoline-2-carboxylate);
8-Quinolate;
8-hydroxyquinoline, copper(ii) s
英文别名：
2-Bromo-4-nitroaniline;
2-bromo-4-nitroaniline;
2-BROMO-4-NITROANILINE
精确分子量/精确质量：
215.95300
极性分子表面积/PSA：
71.84000
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：
MFCD00025152
EINECS：
236-318-3
InChI：
InChI=1/C6H5BrN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2

物化性质展开↓

外观与性状：
暗橙色固体
密度：
1.812 g/cm3
熔点：
104°C
沸点：
351.8ºC
闪点：
166.6ºC
折射率：
1.669
蒸汽压：
4.01E-05mmHg at 25°C
存储条件/存储方法：
库房通风低温干燥
稳定性相关：

热分解排出有毒溴化物和氮氧化物烟雾

其它信息：

1. 熔点（ºC）：104

安全信息展开↓

海关代码：
2921420090
危险标志：
Xi: Irritant;T: Toxic;

合成路线查看所有的合成路线

  • 100-01-6

    4-硝基苯胺

  • →

    ~99%

  • 13296-94-1

    2-溴-4-硝基苯胺

  • 100-01-6

    4-硝基苯胺

  • →

    ~82%

  • 827-94-1

    2,6-二溴对硝基苯胺

  • +

  • 13296-94-1

    2-溴-4-硝基苯胺

  • 585-79-5

    3-溴硝基苯

  • →

    ~66%

  • 13296-94-1

    2-溴-4-硝基苯胺

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
BW9350000
CHEMICAL NAME :
Aniline, 2-bromo-4-nitro-
CAS REGISTRY NUMBER :
13296-94-1
BEILSTEIN REFERENCE NO. :
2803493
LAST UPDATED :
199710
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C6-H5-Br-N2-O2
MOLECULAR WEIGHT :
217.04
WISWESSER LINE NOTATION :
ZR BE DNW

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - 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: 5,12,1953
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#03288
毒理学数据：

口服-大鼠 LD:>500 毫克/公斤;静脉-小鼠 LD50: 100 毫克/公斤

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      2-Bromo-4-nitroaniline    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
Section 3. Composition/information on ingredients.
    Ingredient name:        2-Bromo-4-nitroaniline    
    CAS number:        13296-94-1    
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
    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.
    Store in closed vessels.
    Storage:
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    
    No data
    Melting point:
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C6H5BrN2O2    
    Molecular weight:        217.0    
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.
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：2921420090

概述：
2921420090 其他苯胺衍生物及其盐. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
HS:2921420090 aniline derivatives and their salts 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↓

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: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:无

6.拓扑分子极性表面积71.8

7.重原子数量:11

8.表面电荷:0

9.复杂度:159

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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