二苯基环丙烯酮

二苯基环丙烯酮 基本信息
CAS号 61440-88-8 分子式 C21H22O
分子量 290.39900 精确质量  290.16700
PSA  17.07000 LogP  5.03050

基本信息 展开↓

CAS号:
61440-88-8
3D弹球模型:
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分子式:
C21H22O
分子量:
290.39900
中文名称:
二苯基环丙烯酮
英文名称:
2,3-bis(2,4,6-trimethylphenyl)cycloprop-2-en-1-one
中文别名:
二苯基环丙烯酮
英文别名:
2,3-bis(2,4,6-trimethylphenyl)cycloprop-2-en-1-one;
dimesitylcyclopropenone;
1,2-dimesitylcyclopropenoe;
2,3-Bis(2,4,6-trimethylphenyl)cyclopropenone;
2,3-dimesitylcyclopropenone;
bis(2,4,6-trimethylphenyl)cyclopropenone;
2-Cyclopropen-1-one,2,3-bis(2,4,6-trimethylphenyl)
精确分子量/精确质量:
290.16700
极性分子表面积/PSA:
17.07000
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:
MFCD00051390
InChI:
The Key: LXCSCXXFUGZMQN-UHFFFAOYSA-N

物化性质展开↓

密度:
1.095g/cm3
沸点:
479.1ºC at 760 mmHg
闪点:
210.6ºC
折射率:
1.605
存储条件/存储方法:

 

密闭于0-6 ºC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):无可用

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↓

安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 6262-42-6

    四氯环丙烯

  • +

  • 108-67-8

    均三甲苯

  • ~70%

  • 61440-88-8

    二苯基环丙烯酮

  • 75-43-4

    二氯氟甲烷

  • +

  • 5806-58-6

    1,3,5-trimethyl-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzene

  • ~8%

  • 61440-88-8

    二苯基环丙烯酮

  • 950916-77-5

    950916-77-5

  • +

  • 2900-27-8

    N-(叔丁氧羰基)-L-2-苯甘氨酸

  • 1347753-83-6

    1347753-83-6

  • +

  • 61440-88-8

    二苯基环丙烯酮

毒理性展开↓

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↓

Name: Dimesitylcyclopropenone 97% Material Safety Data Sheet
Synonym: None Known
CAS: 61440-88-8
Section 1 - Chemical Product   MSDS Name:Dimesitylcyclopropenone 97% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
61440-88-8 Dimesitylcyclopropenone 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
In case of fire, use carbon dioxide, dry chemical powder or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 61440-88-8: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Chunks
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C21H24O
Molecular Weight: 292.1674

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 61440-88-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Dimesitylcyclopropenone - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 61440-88-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 61440-88-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 61440-88-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:91.39

2、   摩尔体积(m3/mol):265.0

3、   等张比容(90.2K):483.1

4、   表面张力(dyne/cm):44.1

5、   极化率10-24cm3):36.23

计算化学数据


1.疏水参数计算参考值(XlogP):5.5

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:41

6.拓扑分子极性表面积17.1

7.重原子数量:22

8.表面电荷:0

9.复杂度:422

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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