2,5-双甲氧酰基-3,4-二苯基环戊二烯酮

2,5-双甲氧酰基-3,4-二苯基环戊二烯酮 基本信息
CAS号 16691-79-5 分子式 C21H16O5
分子量 348.34900 精确质量 　348.10000
PSA 　69.67000 LogP 　2.82270
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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 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
16691-79-5
3D弹球模型：
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分子式：
C21H16O5
分子量：
348.34900
中文名称：
2,5-双甲氧酰基-3,4-二苯基环戊二烯酮
英文名称：
dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
中文别名：
2,5-双甲氧酰基-3,4-二苯基环戊二烯酮;
2,5-双(甲氧酰基)-3,4-二苯基环戊二烯酮;
2,5-二(甲氧羰基)-3,4-二苯基环戊二酮;
3,4-二苯基环戊二烯酮-2,5-二羧酸二甲酯
英文别名：
dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate;
3,4-Diphenylcyclopentadienone-2,5-dicarboxylic Acid Dimethyl Ester;
2,4-DICHLORO-5-HYDROXYANILINE;
2-oxo-4,5-diphenyl-cyclopenta-3,5-diene-1,3-dicarboxylic acid dimethyl ester;
2,5-Bis(methoxycarbonyl)-3,4-diphenylcyclopentadienone;
2,5-bis(methoxycarbonyl)-3,4-diphenylcyclopentadienone;
2,5-dimethoxycarbonyl-3,4-diphenylcyclopentadienone;
2,5-dicarbomethoxy-3,4-diphenylcyclopentadienone
精确分子量/精确质量：
348.10000
极性分子表面积/PSA：
69.67000
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：
The Key: NTXFYWYVVGMAGT-UHFFFAOYSA-N

物化性质展开↓

密度：
1.302g/cm3
沸点：
445.4ºC at 760 mmHg
闪点：
194.3ºC
折射率：
1.613
蒸汽压：
3.96E-08mmHg 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）：未确定

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↓

海关代码：
2918300090

合成路线查看所有的合成路线

  • 16691-78-4

    3-Cyclopentene-1,3-dicarboxylic acid, 5-hydroxy-2-oxo-4,5-diphenyl-,dimethyl ester

  • →

    ~98%

  • 16691-79-5

    2,5-双甲氧酰基-3,4-二苯基环戊二烯酮

  • 1830-54-2

    1,3-丙酮二羧酸二甲酯

  • +

  • 134-81-6

    联苯甲酰

  • →

    ~98%

  • 16691-79-5

    2,5-双甲氧酰基-3,4-二苯基环戊二烯酮

  • 35044-04-3

    35044-04-3

  • →

  • 16691-79-5

    2,5-双甲氧酰基-3,4-二苯基环戊二烯酮

化学图谱

  1. 2,5-二(甲氧羰基)-3,4-二苯基环戊二酮红外图谱(IR1)

  2. 2,5-二(甲氧羰基)-3,4-二苯基环戊二酮红外图谱(IR2)

  3. 2,5-二(甲氧羰基)-3,4-二苯基环戊二酮质谱(MS)

  4. 2,5-二(甲氧羰基)-3,4-二苯基环戊二酮核磁图(13CNMR)

  5. 2,5-二(甲氧羰基)-3,4-二苯基环戊二酮核磁图(1HNMR)

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MSDS 展开↓

  2,5-Bis(methoxycarbonyl)-3,4-
  diphenylcyclopentadienone
  SAFETY DATA SHEET
Section 1. IDENTIFICATION OF THE SUBSTANCE OR MIXTURE AND OF THE SUPPLIER
  Product name:        2,5-Bis(methoxycarbonyl)-3,4-diphenylcyclopentadienone    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
    Not classified
  PHYSICAL HAZARDS
  HEALTH HAZARDS        Not classified    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements
    None
  Pictograms or hazard symbols
  Signal word        No signal word    
  Hazard statement        None    
  Precautionary statements        None    
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
    2,5-Bis(methoxycarbonyl)-3,4-diphenylcyclopentadienone
  Component(s):
  Percent:        ....    
    16691-79-5
  CAS Number:
  Synonyms:        Dimethyl 3,4-Diphenylcyclopentadienone-2,5-dicarboxylate , 3,4-    
    Diphenylcyclopentadienone-2,5-dicarboxylic Acid Dimethyl Ester
  Chemical Formula:        C21H16O5    
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.
    Get medical advice/attention if you feel unwell. Rinse mouth.
  Ingestion:
  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:
  2,5-Bis(methoxycarbonyl)-3,4-
  diphenylcyclopentadienone
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
    Solid
  Physical state (20°C):
  Form:        crystal - powder    
  Color:        Yellow - Yellow red    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  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
    Stable under proper conditions.
  Stability:
  Reactivity:        No special reactivity has been reported.    
  Incompartible materials: oxidizing agents
  2,5-Bis(methoxycarbonyl)-3,4-
  diphenylcyclopentadienone
Section 10. STABILITY AND REACTIVITY
  Hazardous Decomposition Carbon monoxide, Carbon dioxide
  Products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  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
  Bioaccumulative        No data available    
  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.
  2,5-Bis(methoxycarbonyl)-3,4-
  diphenylcyclopentadienone

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2918300090

概述：
2918300090 其他含醛基或酮基不含其他含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0% 退税率:9.0% 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
摘要/Summary：
2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。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：93.16

2、   摩尔体积（m3/mol）：267.3

3、   等张比容（90.2K）：725.0

4、   表面张力（dyne/cm）：54.0

5、   极化率（10-24cm3）：36.93

计算化学数据

1.疏水参数计算参考值（XlogP）:3.3

2.氢键供体数量:0

3.氢键受体数量:5

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积69.7

7.重原子数量:26

8.表面电荷:0

9.复杂度:602

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

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  • 1830-54-2

    1,3-丙酮二羧酸二甲酯

  • 134-81-6

    联苯甲酰

  • 16691-78-4

    3-Cyclopentene-1,3-dicarboxylic acid, 5-hydroxy-2-oxo-4,5-diphenyl-,dimethyl ester

  • 35044-04-3

    N/A

下游产品

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  • 106240-90-8

    dimethyl 2,5-dioxo-3,4-diphenylhex-3-enedioate

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