对乙氧基-N-乙酰乙酰苯胺

对乙氧基-N-乙酰乙酰苯胺 基本信息
CAS号 122-82-7 分子式 C12H15NO3
分子量 221.25200 精确质量 　221.10500
PSA 　55.40000 LogP 　2.07590
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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 化学图谱 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：
122-82-7
3D弹球模型：
立即前往扯扯看
分子式：
C12H15NO3
分子量：
221.25200
中文名称：
对乙氧基-N-乙酰乙酰苯胺
英文名称：
Acetoacet-p-phenetidide
中文别名：
对乙氧基-N-乙酰乙酰苯胺;
对乙酰基乙酰氨基苯乙醚;
N-乙酰乙酰基对氨基苯乙醚;
4'-乙氧基乙酰乙酰苯胺;
4-乙氧基乙酰乙酰苯胺;
N-乙酰乙酰基-4-乙氧基苯胺
英文别名：
Acetoacet-p-phenetidide;
1-aceto-acetyl-amino-4-ethoxy-benzene;
4'-Ethoxyacetoacetanilide;
ACETOACET-P-PHENITIDIDE;
ACETOACET-P-PHENETIDINE;
AAPP;
N-(4-Ethoxyphenyl)-3-oxobutanamide;
P-ACETOACETOTOLUIDIDE;
Ethoxyacetoacetanilide;
p-acetoacetophenetidide;
p-Acetoacetophenetidide;
acetoacetic acid p-phenetidide;
Acetessigsaeure-p-phenetidid;
N-(4-ethoxyphenyl)-3-oxobutanamide;
3-oxo-N-(4'-ethoxyphenyl)butanamide;
N-Acetoacetyl-p-phenetidine;
acetoacet-4-ethoxyanilide
精确分子量/精确质量：
221.10500
极性分子表面积/PSA：
55.40000
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：
MFCD00043937
EINECS：
204-577-1
InChI：
InChI=1/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)

生产制备方法及用途展开↓

制备方法

用作染料、有机颜料中间体

用途简介

物化性质展开↓

密度：
1.145g/cm3
熔点：
104 °C
沸点：
418.3ºC at 760mmHg
闪点：
163 °C
折射率：
1.545
蒸汽压：
3.31E-07mmHg at 25°C
存储条件/存储方法：
库房通风低温干燥

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2924299090
RTECS号：
AK5800000

合成路线查看所有的合成路线

  • 674-82-8

    双乙烯酮

  • +

  • 156-43-4

    对乙氧基苯胺

  • →

    ~92%

  • 122-82-7

    对乙氧基-N-乙酰乙酰苯胺

  • 141-97-9

    乙酰乙酸乙酯

  • +

  • 156-43-4

    对乙氧基苯胺

  • →

    ~69%

  • 122-82-7

    对乙氧基-N-乙酰乙酰苯胺

  • 674-82-8

    双乙烯酮

  • →

  • 122-82-7

    对乙氧基-N-乙酰乙酰苯胺

化学图谱

  1. 对乙氧基乙酰乙酰苯胺红外图谱(IR1)

  2. 对乙氧基乙酰乙酰苯胺红外图谱(IR2)

  3. 对乙氧基乙酰乙酰苯胺质谱(MS)

  4. 对乙氧基乙酰乙酰苯胺核磁图(13CNMR)

  5. 对乙氧基乙酰乙酰苯胺核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AK5800000
CHEMICAL NAME :
Acetoacetic acid, p-phenetidide
CAS REGISTRY NUMBER :
122-82-7
BEILSTEIN REFERENCE NO. :
1460198
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H15-N-O3
MOLECULAR WEIGHT :
221.28
WISWESSER LINE NOTATION :
2OR DMV1V1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
176 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 19,822,1964
毒理学数据：

1、急性毒性：大鼠经口LD50：176mg/kg

MSDS 展开↓

  p-Acetoacetophenetidide      Revision number: 1    
  SAFETY DATA SHEET
Section 1. BASE INFORMATION
  Product name:        p-Acetoacetophenetidide    

  Revision number:        1    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
    Category 3
  Acute toxicity (Oral)
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statement        Toxic if swallowed    
  Precautionary statements
  [Prevention]        Do not eat, drink or smoke when using this product.    
    Wash hands thoroughly after handling.
  [Response]        IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. Rinse    
    mouth.
  [Storage]        Store locked up.    
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        p-Acetoacetophenetidide    
  Percent:        >98.0%(GC)(T)    
  CAS Number:        122-82-7    
  Synonyms:        N-Acetoacetyl-p-phenetidine , N-Acetoacetyl-4-ethoxyaniline , 4'-    
    Ethoxyacetoacetanilide
  Chemical Formula:        C12H15NO3    
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.
  p-Acetoacetophenetidide
Section 4. FIRST AID MEASURES
  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:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  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 extra personal protective equipment (P3 filter respirator for toxic particles). Keep    
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by 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 closed system if possible. 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 locked up.
    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. Also install safety shower and eye bath.    
  Personal protective equipment
  Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
  Hand protection:        Impervious gloves.    
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Solid
  Physical state (20°C):
  Form:        crystal - powder    
  Color:        White - Very pale yellow    
  Odor:        No data available    
  p-Acetoacetophenetidide
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  pH: No data available
  Melting point/freezing point:104 °C
  Boiling Point/Range:        No data available    
  Flash Point:        No data available    
  Explosive limits
    No data available
  Lower:
  Upper:        No data available    
    2.7Pa/20°C
  Vapor Pressure:
  Vapor Density:        7.63    
    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.    
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
  Products:
Section 11. TOXICOLOGICAL INFORMATION
    orl-rat LD50:176 mg/kg
  Acute Toxicity:
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:
  RTECS Number:        AK5800000    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  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:        6.1: Toxic substance.    
  UN-No:        2811    
  Proper shipping name:        Toxic solid, organic, n.o.s.    
  Packing group:        III    
  p-Acetoacetophenetidide
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：2924299090

概述：
2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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, 包装
摘要/Summary：
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; 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：61.13

2、   摩尔体积（m3/mol）：193.1

3、   等张比容（90.2K）：492.1

4、   表面张力（dyne/cm）：42.1

5、   极化率（10-24cm3）：24.23

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:5

5.互变异构体数量:8

6.拓扑分子极性表面积55.4

7.重原子数量:16

8.表面电荷:0

9.复杂度:245

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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