2',4',5'-三甲基苯乙酮

2',4',5'-三甲基苯乙酮 基本信息
CAS号 2040-07-5 分子式 C11H14O
分子量 162.22800 精确质量  162.10400
PSA  17.07000 LogP  2.81440

基本信息 展开↓

CAS号:
2040-07-5
3D弹球模型:
立即前往扯扯看
分子式:
C11H14O
分子量:
162.22800
中文名称:
2',4',5'-三甲基苯乙酮
英文名称:
1-(2,4,5-trimethylphenyl)ethanone
中文别名:
2',4',5'-三甲基苯乙酮;
2’,4’,5’-三甲基苯乙酮
英文别名:
1-(2,4,5-trimethylphenyl)ethanone;
1-(2,4,5-Trimethylphenyl)ethan-1-one;
1-acetyl-2,4,5-trimethylbenzene;
1.2.4-Trimethyl-5-acetyl-benzol;
Acetophenone,2',4',5'-trimethyl;
1-(2,4,5-trimethyl-phenyl)-ethanone;
51-Oxo-1.2.4-trimethyl-5-aethyl-benzol;
ETHANONE,1-(2,4,5-TRIMETHYLPHENYL);
2',4',5'-Trimethylacetophenone;
1-(2,4,5-Trimethyl-phenyl)-aethanon;
Methyl-(2.4.5-trimethyl-phenyl)-keton;
2',4',5'-TRIMETHYLACETOPHENONE;
2,3-DIHYDRO-4-THIEN-2-YL-1H-1,5-BENZODIAZEPINE
精确分子量/精确质量:
162.10400
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:
MFCD00017244
EINECS:
218-036-2
BRN:
2042909
InChI:
The Key: GENBEGZNCBFHSU-UHFFFAOYSA-N

物化性质展开↓

密度:
0.975 g/mL at 25 °C(lit.)
熔点:
10-11 °C
沸点:
228-229 °C(lit.)
闪点:
125 °F
折射率:
n20/D 1.5390(lit.)
蒸汽压:
0.027mmHg at 25°C
存储条件/存储方法:

 

稳定性相关:

 

其它信息:

1.       性状:液体

2.       密度(g/mL,20ºC):0.986

3.       相对密度(20℃,4℃):0.986

4.       熔点(ºC):10.5

5.       沸点(ºC):246.5

6.       常温折射率(n20):1.5175

7.       折射率:n20/D 1.5390(lit.)

8.       闪点(°F):125

9.       气相标准燃烧热(焓)(kJ·mol-1):-6140.5

10.    气相标准声称热(焓)( kJ·mol-1) :-189.0

11.    液相标准燃烧热(焓)(kJ·mol-1):-6077.3

12.    液相标准声称热(焓)( kJ·mol-1):-252.2

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:不能溶解的

安全信息展开↓

海关代码:
2914399090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
10
安全说明:
S16-S26-S36
安全标志:
S16:远离火源。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。

合成路线查看所有的合成路线

  • 95-63-6

    1,2,4-三甲基苯

  • +

  • 75-36-5

    乙酰氯

  • 2040-07-5

    2',4',5'-三甲基苯乙酮

  • 34589-46-3

    2,4-二甲苯基溴化镁

  • 2040-07-5

    2',4',5'-三甲基苯乙酮

  • 95-63-6

    1,2,4-三甲基苯

  • +

  • 108-24-7

    乙酸酐

  • 2040-07-5

    2',4',5'-三甲基苯乙酮

毒理性展开↓

生态数据:

通常来说对水是无害的,若无政府许可,勿将材料排入周围环境。

 

MSDS 展开↓

Name: 2 4 5 -Trimethylacetophenone 97% Material Safety Data Sheet
Synonym: 1-(2,4,5-Trimethylphenyl)-1-Ethanon
CAS: 2040-07-5
Section 1 - Chemical Product   MSDS Name:2 4 5 -Trimethylacetophenone 97% Material Safety Data Sheet
Synonym:1-(2,4,5-Trimethylphenyl)-1-Ethanon

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2040-07-5 2',4',5'-Trimethylacetophenone 97 218-036-2
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.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
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:

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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2040-07-5: 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 prevent skin exposure.
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: Liquid
Color: clear yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 10.00 - 11.00 deg C
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: 1.0040g/cm3
Molecular Formula: C11H14O
Molecular Weight: 162.23

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2040-07-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2',4',5'-Trimethylacetophenone - 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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 2040-07-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2040-07-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2040-07-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2914399090

概述:
2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. 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:50.75

2、摩尔体积(cm3/mol):169.7

3、等张比容(90.2K):405.3

4、表面张力(dyne/cm):32.4

5、介电常数:无可用的

6、极化率(10-24cm3):20.12

7、单一同位素质量:162.104465Da

8、标称质量:162Da

9、平均质量:162.2283Da

计算化学数据


1、   疏水参数计算参考值(XlogP):2.7

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:1

5、   互变异构体数量:2

6、   拓扑分子极性表面积(TPSA):17.1

7、   重原子数量:12

8、   表面电荷:0

9、   复杂度:174

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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