2-溴-5-(三氟甲氧基)苯胺

2-溴-5-(三氟甲氧基)苯胺 基本信息
CAS号 887267-47-2 分子式 C7H5BrF3NO
分子量 256.02000 精确质量  254.95100
PSA  35.25000 LogP  3.51110

基本信息 展开↓

CAS号:
887267-47-2
3D弹球模型:
立即前往扯扯看
分子式:
C7H5BrF3NO
分子量:
256.02000
中文名称:
2-溴-5-(三氟甲氧基)苯胺
英文名称:
2-Bromo-5-(trifluoromethoxy)aniline
中文别名:
2-溴-5-(三氟甲氧基)苯胺;
2-溴-5-(三氟甲基)苯胺;
2-氨基-1-溴-4-(三氟甲氧基)苯;
2 -溴- 5 -三氟甲氧基苯胺;
3-氨基-4-溴-α,α,α-三氟苯甲醚
英文别名:
2-Bromo-5-(trifluoromethoxy)aniline;
2-BROMO-5-(TRIFLUOROMETHOXY)ANILINE
精确分子量/精确质量:
254.95100
极性分子表面积/PSA:
35.25000
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:
MFCD08458013
InChI:
InChI=1/C7H5BrF3NO/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3H,12H2

物化性质展开↓

密度:
1.71
沸点:
234.7ºC at 760 mmHg
闪点:
95.7ºC
折射率:
1.523
其它信息:

1.      性状:未确定

2.      密度(g/mL20 ºC):1.71

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(ºC0.35mmHg):未确定

7.      折射率:未确定

8.      闪点(º F):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,):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(正辛醇/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:
2922299090

合成路线查看所有的合成路线

  • 1535-73-5

    3-三氟甲氧基苯胺

  • 116369-25-6

    4-溴-3-(三氟甲氧基)苯胺

  • +

  • 887267-47-2

    2-溴-5-(三氟甲氧基)苯胺

  • 1535-73-5

    3-三氟甲氧基苯胺

  • 887267-47-2

    2-溴-5-(三氟甲氧基)苯胺

MSDS 展开↓

  Revision number: 1
  2-Bromo-5-(trifluoromethoxy)aniline
  SAFETY DATA SHEET

Section 1. BASE INFORMATION
    2-Bromo-5-(trifluoromethoxy)aniline
  Product name:

    1
  Revision number:

Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
    Not classified
  PHYSICAL HAZARDS
  HEALTH HAZARDS
    Category 4
  Acute toxicity (Oral)
    Category 4
  Acute toxicity (Dermal)
    Category 4
  Acute toxicity (Inhalation)
    Category 2
  Skin corrosion/irritation
    Category 2A
  Serious eye damage/eye irritation
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements
  Pictograms or hazard symbols
    Warning
  Signal word
    Harmful by inhalation, in contact with skin and if swallowed
  Hazard statement
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements
    Avoid breathing.
  [Prevention]
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
    IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
  [Response]
    breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
    Rinse mouth.
    IF IN EYES: 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.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Wash contaminated clothing before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government
  2-Bromo-5-(trifluoromethoxy)aniline

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Substance
  Substance/mixture:
    2-Bromo-5-(trifluoromethoxy)aniline
  Component(s):
    >98.0%(GC)
  Percent:
    887267-47-2
  CAS Number:
    2-Amino-1-bromo-4-(trifluoromethoxy)benzene , 3-Amino-4-bromo-α,α,α-
  Synonyms:
    trifluoroanisole
    C7H5BrF3NO
  Chemical Formula:

Section 4. FIRST AID MEASURES
    Remove victim to fresh air and keep at rest in a position comfortable for breathing.
  Inhalation:
    Call a POISON CENTER or doctor/physician if you feel unwell.
    Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
  Skin contact:
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
    Rinse cautiously with water for several minutes. Remove contact lenses, if present
  Eye contact:
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
    Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
  Ingestion:
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  Extinguishing media not to Solid streams of water
  be used:
    Take care as it may decompose upon combustion or in high temperatures to
  Specific hazards:
    generate poisonous fume.
    Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
  Specific methods:
    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.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  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 Ensure adequate ventilation. Entry to non-involved personnel should be controlled
  emergency procedures: around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
  containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
  up: material should be promptly disposed of, in accordance with 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 generation of vapor or mist. Wash hands and face thoroughly after handling.
    Use a ventilation, local exhaust if vapor or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Storage
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store away from incompatible materials such as oxidizing agents.
    Law is followed.
  Packaging material:
  2-Bromo-5-(trifluoromethoxy)aniline

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Vapor respirator. Follow local and national regulations.
    Protective gloves.
  Hand protection:
    Safety glasses. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Liquid
  Physical state (20°C):
    clear
  Form:
    Pale yellow - Yellow
  Color:
    No data available
  Odor:
  pH: No data available
  Melting point/freezing point:No data available
    No data available
  Boiling Point/Range:
    No data available
  Flash Point:
  Explosive limits
    No data available
  Lower:
    No data available
  Upper:
    1.71
  Density:
    No data available
  Solubility:

Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Stability:
    No special reactivity has been reported.
  Reactivity:
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen fluoride,
    Hydrogen bromide
  Products:

Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
    No data available
  Germ cell mutagenicity:
  Carcinogenicity:
    No data available
  IARC =
    No data available
  NTP =
    No data available
  Reproductive toxicity:

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
    No data available
  Crustacea:
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobillity in soil
    No data available
  log Pow:
    No data available
  Soil adsorption (Koc):
    No data available
  Henry's Law
  constant(PaM3/mol):
  2-Bromo-5-(trifluoromethoxy)aniline

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to 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
    Does not correspond to the classification standard of the United Nations
  Hazards Class:
    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.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2922299090

概述:
2922299090. 其他氨基(萘酚、酚)及醚、酯〔包括它们的盐, 但含有一种以上含氧基的除外〕. 增值税率:17.0%. 退税率:13.0%. 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:
2922299090. other amino-naphthols and other amino-phenols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . 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


五、分子性质数据:

1、   摩尔折射率:45.31

2、   摩尔体积(m3/mol):148.2

3、   等张比容(90.2K):363.8

4、   表面张力(dyne/cm):36.2

5、   极化率10-24cm3):17.96

计算化学数据


1.疏水参数计算参考值(XlogP):3.1

2.氢键供体数量:1

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:无

6.拓扑分子极性表面积35.2

7.重原子数量:13

8.表面电荷:0

9.复杂度:176

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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