4-氟苯基-2-噻吩酮

4-氟苯基-2-噻吩酮 基本信息
CAS号 579-49-7 分子式 C11H7FOS
分子量 206.23600 精确质量  206.02000
PSA  45.31000 LogP  3.11820

基本信息 展开↓

CAS号:
579-49-7
3D弹球模型:
立即前往扯扯看
分子式:
C11H7FOS
分子量:
206.23600
中文名称:
4-氟苯基-2-噻吩酮
英文名称:
(4-fluorophenyl)-thiophen-2-ylmethanone
中文别名:
4-氟苯基-2-噻吩酮;
4-氟苯基-2-乙酰噻吩
英文别名:
(4-fluorophenyl)-thiophen-2-ylmethanone;
4-Fluorophenyl 2-thienyl ketone;
p-fluorophenyl thien-2-yl ketone;
(4-fluorophenyl)(2-thienyl)methanone;
2-(4-fluorobenzoyl)-thiophene;
(4-fluorophenyl)-(thien-2-yl)ketone;
(4-fluorophenyl)-(thiophen-2-yl)methanone
精确分子量/精确质量:
206.02000
极性分子表面积/PSA:
45.31000
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:
MFCD00044554
EINECS:
209-442-0
BRN:
137007
InChI:
The Key: NLTRJPXIYKYMKT-UHFFFAOYSA-N

物化性质展开↓

密度:
1.279g/cm3
熔点:
94-99 °C
沸点:
314.7ºC at 760mmHg
闪点:
144.1ºC
折射率:
1.59
其它信息:

一、物性数据

1.       熔点(ºC):94-99

安全信息展开↓

海关代码:
2934999090
危险类别码:
36/37/38
安全说明:
S37/39-S26
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

合成路线查看所有的合成路线

  • 188290-36-0

    Thiophene(SIV)

  • +

  • 403-43-0

    对氟苯甲酰氯

  • ~89%

  • 579-49-7

    4-氟苯基-2-噻吩酮

  • 3437-95-4

    2-碘噻吩

  • +

  • 201230-82-2

    carbon monoxide

  • +

  • 1765-93-1

    4-氟苯硼酸

  • ~88%

  • 579-49-7

    4-氟苯基-2-噻吩酮

  • 5271-67-0

    2-噻吩甲酰氯

  • +

  • 437-29-6

    (p-fluorophenyl)3Bi

  • ~79%

  • 579-49-7

    4-氟苯基-2-噻吩酮

MSDS 展开↓

Name: (4-Fluorophenyl)-(2-thienyl) ketone 97% Material Safety Data Sheet
Synonym: None
CAS: 579-49-7
Section 1 - Chemical Product   MSDS Name:(4-Fluorophenyl)-(2-thienyl) ketone 97% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
579-49-7 (4-Fluorophenyl)-(2-thienyl) ketone 97 209-442-0
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.
Extinguishing Media:
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:
Sweep up, then place into a suitable container for disposal. 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. 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:
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# 579-49-7: 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: Solid
Color: beige to brown
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 93.00 - 97.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C11H7FOS
Molecular Weight: 206.23

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 579-49-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4-Fluorophenyl)-(2-thienyl) ketone - 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# 579-49-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 579-49-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 579-49-7 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:2934999090

概述:
2934999090. 其他杂环化合物. 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
摘要/Summary:
2934999090. other heterocyclic compounds. 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


 

分子性质数据:

1、   摩尔折射率:54.42

2、   摩尔体积(m3/mol):161.2

3、   等张比容(90.2K):417.1

4、   表面张力(dyne/cm):44.8

5、   极化率10-24cm3):21.57

计算化学数据


1.疏水参数计算参考值(XlogP):3.4

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积45.3

7.重原子数量:14

8.表面电荷:0

9.复杂度:211

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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