3,4-二甲氧基-4-氟查尔酮

3,4-二甲氧基-4-氟查尔酮 基本信息
CAS号 28081-14-3 分子式 C17H15FO3
分子量 286.29800 精确质量  286.10100
PSA  35.53000 LogP  3.73900

基本信息 展开↓

CAS号:
28081-14-3
3D弹球模型:
立即前往扯扯看
分子式:
C17H15FO3
分子量:
286.29800
中文名称:
3,4-二甲氧基-4-氟查尔酮
英文名称:
3,4-DIMETHOXY-4'-FLUOROCHALCONE
中文别名:
3,4-二甲氧基-4-氟查尔酮
英文别名:
3,4-DIMETHOXY-4'-FLUOROCHALCONE;
2-Propen-1-one,3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-
精确分子量/精确质量:
286.10100
极性分子表面积/PSA:
35.53000
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:
MFCD01901414
InChI:
The Key: MWFPOMHEKFNGLA-UHFFFAOYSA-N

物化性质展开↓

密度:
1.182g/cm3
熔点:
90-93ºC(lit.)
沸点:
92-94ºC
闪点:
207.2ºC
折射率:
1.579
蒸汽压:
1.18E-07mmHg at 25°C
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

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):132-136

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↓

海关代码:
2914700090
危险类别码:
36/37/38
安全说明:
37/39-26
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。
:
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 63072-14-0

    63072-14-0

  • +

  • 120-14-9

    香兰素甲醚

  • ~73%

  • 28081-14-3

    3,4-二甲氧基-4-氟查尔酮

  • +

  • 791-28-6

    三苯基氧化膦

  • 61011-54-9

    1-(4-fluorophenyl)-2-(triphenylarsoranylidene)ethanone

  • +

  • 120-14-9

    香兰素甲醚

  • ~66%

  • 28081-14-3

    3,4-二甲氧基-4-氟查尔酮

  • 79101-34-1

    acetyl-p-fluorophenyltriphenylarsonium bromide

  • 28081-14-3

    3,4-二甲氧基-4-氟查尔酮

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: 3 4-Dimethoxy-4 -fluorochalcone 98% Material Safety Data Sheet
Synonym: 1-(4-Fluorophenyl)-3-(3,4-dimethoxyphenyl)-2-propenone
CAS: 28081-14-3
Section 1 - Chemical Product   MSDS Name:3 4-Dimethoxy-4 -fluorochalcone 98% Material Safety Data Sheet
Synonym:1-(4-Fluorophenyl)-3-(3,4-dimethoxyphenyl)-2-propenone

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
28081-14-3 3,4-Dimethoxy-4'-fluorochalcone 98 unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
The toxicological properties of this material have not been fully investigated.
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:
Causes 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, immediately flush skin with plenty of water.
Remove contaminated clothing and shoes. Get medical aid. 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:
If inhaled, remove to fresh air. 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. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with skin and eyes. Avoid breathing dust.
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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 28081-14-3: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystalline powder
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 92 - 94 deg C
Freezing/Melting Point: 88 - 93 deg C
Autoignition Temperature: Not available.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C17H15FO3
Molecular Weight: 286.30

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 28081-14-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dimethoxy-4'-fluorochalcone - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 28081-14-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 28081-14-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 28081-14-3 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:2914700090

概述:
2914700090 其他酮及醌的卤化、磺化衍生物(包括硝化和亚硝化衍生物). 增值税率:17.0% 退税率:9.0% 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:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% 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:80.45

2   摩尔体积m3/mol242.0

3   等张比容(90.2K):611.4

4   表面张力dyne/cm40.7

5   极化率10-24cm331.89

计算化学数据


1、   疏水参数计算参考值(XlogP):3.7

2、   氢键供体数量:0

3、   氢键受体数量:4

4、   可旋转化学键数量:5

5、   拓扑分子极性表面积(TPSA):35.5

6、   重原子数量:21

7、   表面电荷:0

8、   复杂度:361

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:1

14、   共价键单元数量:1

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