5-乙酰氨基-2-氨基三氟甲苯

5-乙酰氨基-2-氨基三氟甲苯 基本信息
CAS号 1579-89-1 分子式 C9H9F3N2O
分子量 218.17600 精确质量 　218.06700
PSA 　55.12000 LogP 　2.90020
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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 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1579-89-1
3D弹球模型：
立即前往扯扯看
分子式：
C9H9F3N2O
分子量：
218.17600
中文名称：
5-乙酰氨基-2-氨基三氟甲苯
英文名称：
4'-Amino-3'-(trifluoromethyl)acetanilide
中文别名：
5-乙酰氨基-2-氨基三氟甲苯;
4-氨基-3'-(三氟醚甲基)乙酰苯胺;
4-乙酰氨基-2-(三氟甲基)苯胺;
4-氨基-3-三氟甲基乙酰苯胺;
4'-氨基-3'-(三氟甲基)乙酰苯胺
英文别名：
4'-Amino-3'-(trifluoromethyl)acetanilide;
2-Amino-5-acetamidobenzotrifluoride;
N-(4-Amino-3-(trifluoromethyl)phenyl)acetamide;
N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;
5-Acetamido-2-aminobenzotrifluoride;
4-Acetamido-2-(trifluoromethyl)aniline
精确分子量/精确质量：
218.06700
极性分子表面积/PSA：
55.12000
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。
InChI：
InChI=1/C9H9F3N2O/c1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)

物化性质展开↓

密度：
1.378g/cm3
熔点：
119 °C
沸点：
261.4ºC at 760mmHg
闪点：
111.9ºC
折射率：
1.541
蒸汽压：
0.012mmHg at 25°C
其它信息：

1.       性状：未确定。

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）：119

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↓

包装等级：
III
风险类别：
3
海关代码：
29051900
WGK_Germany：
1
德国有关水污染物质的分类清单
危险类别码：
R22:Harmful if swallowed.
安全说明：
S24/25
RTECS号：
MQ4025000
危险标志：
Xn

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    5-氨基-2-硝基三氟甲苯

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化学图谱

  1. 4-氨基-3'-(三氟醚甲基)乙酰苯胺红外图谱(IR1)

  2. 4-氨基-3'-(三氟醚甲基)乙酰苯胺红外图谱(IR2)

  3. 4-氨基-3'-(三氟醚甲基)乙酰苯胺质谱(MS)

  4. 4-氨基-3'-(三氟醚甲基)乙酰苯胺核磁图(13CNMR)

  5. 4-氨基-3'-(三氟醚甲基)乙酰苯胺核磁图(1HNMR)

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MSDS 展开↓

  4'-Amino-3'-(trifluoromethyl)acetanilide      Revision number: 1    
  SAFETY DATA SHEET
Section 1. BASE INFORMATION
  Product name:        4'-Amino-3'-(trifluoromethyl)acetanilide    

  Revision number:        1    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS        Not classified    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements
    None
  Pictograms or hazard symbols
  Signal word        No signal word    
    None
  Hazard statement
  Precautionary statements        None    
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        4'-Amino-3'-(trifluoromethyl)acetanilide    
  Percent:        >98.0%(T)    
  CAS Number:        1579-89-1    
  Synonyms:        5-Acetamido-2-aminobenzotrifluoride , 4-Acetamido-2-(trifluoromethyl)aniline    
  Chemical Formula:        C9H9F3N2O    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with    
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Specific hazards:        Take care as it may decompose upon combustion or in high temperatures to    
    generate poisonous fume.
  4'-Amino-3'-(trifluoromethyl)acetanilide
Section 5. FIRE-FIGHTING MEASURES
  Specific methods:        Fire-extinguishing work is done from the windward and the suitable fire-extinguishing    
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.
Section 7. HANDLING AND STORAGE
  Handling
    Handling is performed in a well ventilated place. Wear suitable protective equipment.
  Technical measures:
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling:        Avoid contact with skin, eyes and clothing.    
  Storage
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  Form:        crystal - powder    
  Color:        Very pale yellow - Pale reddish yellow    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:119 °C
  Boiling Point/Range:        No data available    
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
  Upper:        No data available    
  Density:        No data available    
  Solubility:        No data available    
Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        No special reactivity has been reported.    
  Incompartible materials: oxidizing agents
  4'-Amino-3'-(trifluoromethyl)acetanilide
Section 10. STABILITY AND REACTIVITY
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen fluoride
  Products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    
    No data available
  Soil adsorption (Koc):
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.
Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
    Not Listed
  UN-No:
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26,
  2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
    prescribed.
  4'-Amino-3'-(trifluoromethyl)acetanilide

SECTION 16 - ADDITIONAL INFORMATION
N/A

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:2

3.氢键受体数量:5

4.可旋转化学键数量:1

5.互变异构体数量:3

6.拓扑分子极性表面积55.1

7.重原子数量:15

8.表面电荷:0

9.复杂度:242

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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