(4-吡啶基)丙酮

(4-吡啶基)丙酮 基本信息
CAS号 6304-16-1 分子式 C8H9NO
分子量 135.16300 精确质量  135.06800
PSA  29.96000 LogP  1.21310

基本信息 展开↓

CAS号:
6304-16-1
3D弹球模型:
立即前往扯扯看
分子式:
C8H9NO
分子量:
135.16300
中文名称:
(4-吡啶基)丙酮
英文名称:
4-Pyridyl acetone
中文别名:
(4-吡啶基)丙酮;
(4-氮苯基)丙酮
英文别名:
4-Pyridyl acetone;
1-pyridin-4-ylpropan-2-one
精确分子量/精确质量:
135.06800
极性分子表面积/PSA:
29.96000
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:
MFCD00129043
EINECS:
228-605-7
BRN:
110960
InChI:
InChI=1/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3

生产制备方法及用途展开↓

制备方法


医药中间体。主要用于米力农的合成。

用途简介


物化性质展开↓

密度:
1.046 g/cm3
熔点:
13°C
沸点:
143°C 20mm
闪点:
143°C/20mm
折射率:
1.5225
存储条件/存储方法:

 避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定,黄色液体。

其它信息:

1.       性状:黄色液体

2.       密度(g/mL,25):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):13

5.       沸点(ºC,常压):未确定

6.       沸点(ºC20mmHg):140

7.       折射率:1.5225

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(20ºC):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↓

海关代码:
2933399090
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:

合成路线查看所有的合成路线

  • 93617-62-0

    93617-62-0

  • ~70%

  • 6304-16-1

    (4-吡啶基)丙酮

  • 1202801-25-9

    N-methyl-N-methoxy-2-(4-pyridinyl)acetamide

  • +

  • 75-16-1

    甲基溴化镁

  • ~64%

  • 6304-16-1

    (4-吡啶基)丙酮

  • 216529-28-1

    4-phenyl-3-(pyridin-4-yl)-3,4-epoxy-2-butanone

  • ~34%

  • 6304-16-1

    (4-吡啶基)丙酮

  • +

  • 216504-21-1

    Pyridine, 4-(3-methyl-5-phenyl-1H-pyrazol-4-yl)-

毒理性展开↓

毒理学数据:

主要的刺激性影响:

在皮肤上面:刺激皮肤和粘膜

在眼睛上面:刺激的影响

致敏作用:没有已知的敏化现象

生态数据:

对水少是稍微危害的,不要让未稀释或大量的产品接触地下水、水道或污水系统

若无政府许可,勿将材料排入周围环境.

MSDS 展开↓

  (4-Pyridyl)acetone      Revision number: 5    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        (4-Pyridyl)acetone    
    
  Revision number:        5    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Causes skin irritation    
    Causes serious eye irritation
  Precautionary statements:
    Wash hands thoroughly after handling.
  [Prevention]
    Wear protective gloves/eye protection/face protection.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
  [Response]
    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.
    Take off contaminated clothing and wash before reuse.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        (4-Pyridyl)acetone    
  Percent:        >98.0%(GC)    
  CAS Number:        6304-16-1    
  Synonyms:        4-Acetonylpyridine    
    C8H9NO
  Chemical Formula:

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.
  (4-Pyridyl)acetone

Section 4. FIRST AID MEASURES
  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:        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:
  Unsuitable extinguishing Solid streams of water
  media:
  Precautions for firefighters: 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 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
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapour or mist. Wash hands and face thoroughly after
    handling.
    Use a ventilation, local exhaust if vapour or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  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.
    Air-sensitive
    Comply with laws.
  Packaging material:

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: Vapor 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.
  (4-Pyridyl)acetone

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        Clear    
    Slightly pale yellow - Yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
    80°C/0.04kPa
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    1.07
  Relative density:
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]        No data available    

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
  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    
    No data available
  NTP =
  Reproductive toxicity:        No data available    

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):
  Mobility 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 burn in a chemical
    incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
    disposing of the substance.
  (4-Pyridyl)acetone

Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): 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:2933399090

概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:38.55

2、   摩尔体积(m3/mol):129.1

3、   等张比容(90.2K):322.8

4、   表面张力(dyne/cm):39.1

5、   极化率10-24cm3):15.28

计算化学数据


1.疏水参数计算参考值(XlogP):0.5

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:5

6.拓扑分子极性表面积30

7.重原子数量:10

8.表面电荷:0

9.复杂度:116

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

上下游相关产品

上游产品

更多
  • 216529-28-1

    4-phenyl-3-(pyridin-4-yl)-3,4-epoxy-2-butanone

  • 93617-62-0

    N/A

  • 108-89-4

    4-甲基吡啶

  • 75-36-5

    乙酰氯

  • 110-86-1

    吡啶

下游产品

更多
  • 78415-72-2

    米力农

  • 88349-61-5

    2H-3,1-苯并噁嗪,6-溴-1,4-二氢-2,4,4-三甲基-

  • 80047-24-1

    米力农杂质A

  • 80047-30-9

    2-甲基丙-2-烯酸 -丁基丙-2-烯酸酯 (1:1)

  • 89733-48-2

    6-methyl-5-pyridin-4-yl-3,4-dihydro-1H-pyridin-2-one

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