3,5-二甲基-4-氨基苯酚

3,5-二甲基-4-氨基苯酚 基本信息
CAS号 3096-70-6 分子式 C8H11NO
分子量 137.17900 精确质量 　137.08400
PSA 　46.25000 LogP 　2.17240
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目录
基本信息 制备方法与用途 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：
3096-70-6
3D弹球模型：
立即前往扯扯看
分子式：
C8H11NO
分子量：
137.17900
中文名称：
3,5-二甲基-4-氨基苯酚
英文名称：
4-hydroxy-2,6-dimethylaniline
中文别名：
3,5-二甲基-4-氨基苯酚;
3.5-二甲基-4-胺基苯酚;
4-羟基-2,6-二甲基苯胺;
4-氨基-3,5-二甲苯酚;
4-氨基-3,5-二甲基苯酚
英文别名：
4-hydroxy-2,6-dimethylaniline;
4-Amino-3,5-xylenol;
4-Amino-3,5-dimethyl-phenol;
1,3-Dimethyl-2-amino-5-xylenol;
4-Hydroxy-2,6-dimethylaniline;
4-Amino-3,5-dimethylphenol;
EINECS 221-448-5;
4-amino-3,5-dimethylphenol;
3,5-Xylenol,4-amino;
3,5-dimethyl-4-amino phenol;
2,6-dimethyl-4-hydroxyaniline
精确分子量/精确质量：
137.08400
极性分子表面积/PSA：
46.25000
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。
EINECS：
221-448-5
InChI：
InChI=1/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3

生产制备方法及用途展开↓

制备方法

用作医药中间体

用途简介

用途

用作医药中间体

物化性质展开↓

外观与性状：
棕色固体
密度：
1.118g/cm3
熔点：
181 °C
沸点：
296.5ºC at 760mmHg
闪点：
133.1ºC
折射率：
1.6
存储条件/存储方法：

 密闭于阴凉干燥环境中

稳定性相关：

遵照规定使用和储存则不会分解。

其它信息：

1.       性状：无可用

2.       密度（g/mL,25/4℃）：无可用

3.       相对蒸汽密度（g/mL,空气=1）：无可用

4.       熔点（ºC）：181

5.       沸点（ºC,常压）：无可用

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：无可用

8.       闪点（ºC）：无可用

9.       比旋光度（º）：无可用

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

海关代码：
2922299090
RTECS号：
ZE6740000

合成路线查看所有的合成路线

  • 19628-76-3

    N/A

  • →

    ~96%

  • 3096-70-6

    3,5-二甲基-4-氨基苯酚

  • 3096-63-7

    N-(2,6-dimethylphenyl)hydroxylamine

  • →

    ~94%

  • 3096-70-6

    3,5-二甲基-4-氨基苯酚

  • 515-74-2

    敌锈钠

  • +

  • 108-68-9

    间-5-二甲苯酚

  • →

    ~74%

  • 3096-70-6

    3,5-二甲基-4-氨基苯酚

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ZE6740000
CHEMICAL NAME :
3,5-Xylenol, 4-amino-
CAS REGISTRY NUMBER :
3096-70-6
BEILSTEIN REFERENCE NO. :
2082260
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H11-N-O
MOLECULAR WEIGHT :
137.20
WISWESSER LINE NOTATION :
ZR DQ B1 F1

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: 5,11,1953
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
412 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Lungs, Thorax, or Respiration - cyanosis Blood - methemoglobinemia-carboxyhemoglobin
REFERENCE :
AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 72,241,1913
毒理学数据：

1 。
试验方法：口服
摄入剂量： “ 500毫克/千克
测试对象：啮齿动物-鼠
毒性类型：急性
毒性作用： 详细的毒副作用没有报告以外的其他致死剂量值
2 。
试验方法：口服
摄入剂量： 412毫克/千克
测试对象：哺乳动物-猫
毒性类型：急性
毒性作用： 1.一般麻醉
2.肺，胸部或呼吸-紫绀
3.高铁血红蛋白血症，

生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

  4-Amino-3,5-xylenol      Revision number: 1    
  SAFETY DATA SHEET
Section 1. BASE INFORMATION
  Product name:        4-Amino-3,5-xylenol    

  Revision number:        1    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
    Category 4
  Acute toxicity (Oral)
  Acute toxicity (Dermal)        Category 4    
    Category 4
  Acute toxicity (Inhalation)
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statement        Harmful by inhalation, in contact with skin and if swallowed    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        Avoid breathing.    
    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.
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government
  4-Amino-3,5-xylenol
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        4-Amino-3,5-xylenol    
  Percent:        >98.0%(GC)(T)    
  CAS Number:        3096-70-6    
  Synonyms:        4-Amino-3,5-dimethylphenol , 4-Hydroxy-2,6-dimethylaniline    
  Chemical Formula:        C8H11NO    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. 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:        Call a POISON CENTER or doctor/physician 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.
  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
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  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
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    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 under inert gas.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed.    
  4-Amino-3,5-xylenol
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.    
    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
  Physical state (20°C):        Solid    
    crystal - powder
  Form:
  Color:        White - Greyish reddish yellow    
    No data available
  Odor:
  pH: No data available
  Melting point/freezing point:181 °C
  Boiling Point/Range:        No data available    
  Flash Point:        No data available    
  Explosive limits
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Density:
  Solubility:        Soluble in : Methanol    
Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        No special reactivity has been reported.    
  Conditions to avoid:        Light-sensitive, Air-sensitive    
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
  Products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        orl-cat LDLo:412 mg/kg    
    orl-rat LD:>500 mg/kg
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:
  RTECS Number:        ZE6740000    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  4-Amino-3,5-xylenol
Section 12. ECOLOGICAL INFORMATION
  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.

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

1、   摩尔折射率：42.02

2、   摩尔体积（m3/mol）：122.6

3、   等张比容（90.2K）：323.4

4、   表面张力（dyne/cm）：48.2

5、   极化率（10-24cm3）：16.65

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:2

4.可旋转化学键数量:0

5.互变异构体数量:10

6.拓扑分子极性表面积46.2

7.重原子数量:10

8.表面电荷:0

9.复杂度:104

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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