5-氟-2-羟基苯乙酮

5-氟-2-羟基苯乙酮 基本信息
CAS号 394-32-1 分子式 C8H7FO2
分子量 154.13800 精确质量  154.04300
PSA  37.30000 LogP  1.73390

基本信息 展开↓

CAS号:
394-32-1
3D弹球模型:
立即前往扯扯看
分子式:
C8H7FO2
分子量:
154.13800
中文名称:
5-氟-2-羟基苯乙酮
英文名称:
1-(5-Fluoro-2-hydroxyphenyl)-1-ethanone
中文别名:
5-氟-2-羟基苯乙酮;
5'-氟-2'-羟基苯乙酮;
2'-羟基-5'-氟苯乙酮;
2-乙酰基-4-氟苯酚
英文别名:
1-(5-Fluoro-2-hydroxyphenyl)-1-ethanone;
5’-Fluoro-2’-hydroxyacetophenone;
1-(5-Fluoro-2-hydroxyphenyl)ethanone;
1-(5-fluoro-2-hydroxyphenyl)ethanone;
5‘-Fluoro-2‘-hydroxyacetophenone;
5'-Fluoro-2'-hydroxyacetophenone
精确分子量/精确质量:
154.04300
极性分子表面积/PSA:
37.30000
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:
MFCD00011668
EINECS:
206-893-5
PubChem:
24854856
BRN:
2359087
InChI:
InChI=1/C6H4FNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H

生产制备方法及用途展开↓

制备方法


医药中间体。

用途简介


物化性质展开↓

外观与性状:
黄色至棕色固体
密度:
1.247g/cm3
熔点:
56-58 °C(lit.)
沸点:
65-66 °C8 mm Hg(lit.)
闪点:
65-66°C/8mm
水溶解性:
可溶 0.68 G/L
折射率:
1.581
其它信息:

一、物性数据

性状:白色结晶性粉末

密度(g/mL,25/4): 不可用

相对蒸汽密度(g/mL,空气=1)不可用

熔点(ºC):54-59

沸点(ºC,常压):65-66

沸点(ºC,5.2kPa): 不可用

折射率: 不可用

闪点(ºC): 不可用

比旋光度(º): 不可用

自燃点或引燃温度(ºC): 不可用

蒸气压(kPa,25ºC): 不可用

饱和蒸气压(kPa,60ºC): 不可用

燃烧热(KJ/mol):不可用

临界温度(ºC): 不可用

临界压力(KPa): 不可用

油水(辛醇/水)分配系数的对数值:不可用 

爆炸上限(%,V/V):不可用

爆炸下限(%,V/V): 不可用

溶解性:不可用

安全信息展开↓

海关代码:
2914700090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R36/37/38
安全说明:
S26-S37/39-S36/37/39
RTECS号:
AM8502300
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:
Xn:Harmful;

合成路线查看所有的合成路线

  • 405-51-6

    4-氟苯基乙酸酯

  • ~93%

  • 394-32-1

    5-氟-2-羟基苯乙酮

  • 445-82-9

    5’-氟-2’-甲氧基苯乙酮

  • ~90%

  • 394-32-1

    5-氟-2-羟基苯乙酮

  • 371-41-5

    4-氟苯酚

  • +

  • 75-36-5

    乙酰氯

  • ~86%

  • 394-32-1

    5-氟-2-羟基苯乙酮

化学图谱

  1. 5-氟-2-羟基苯乙酮质谱(MS)

  2. 5-氟-2-羟基苯乙酮核磁图(13CNMR)

  3. 5-氟-2-羟基苯乙酮核磁图(1HNMR)

  4. 5-氟-2-羟基苯乙酮红外图谱(IR1)

  5. 5-氟-2-羟基苯乙酮红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AM8502300
CHEMICAL NAME :
Acetophenone, 5'-fluoro-2'-hydroxy-
CAS REGISTRY NUMBER :
394-32-1
BEILSTEIN REFERENCE NO. :
2359087
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H7-F-O2
MOLECULAR WEIGHT :
154.15

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
MEXPAG Medicina Experimentalis. (Basel, Switzerland) V.1-11, 1959-64; V.18-19, 1968-69. For publisher information, see JNMDBO. Volume(issue)/page/year: 11,137,1964
毒理学数据:

二、毒理学数据:

急性毒性:不可用 。

生态数据:

三、生态学数据:

1、其它有害作用: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: 5 -Fluoro-2 -Hydroxyacetophenone 97% Material Safety Data Sheet
Synonym: 1-(5-Fluoro-2-Hydroxyphenyl)-1-Ethanone
CAS: 394-32-1
Section 1 - Chemical Product   MSDS Name:5 -Fluoro-2 -Hydroxyacetophenone 97% Material Safety Data Sheet
Synonym:1-(5-Fluoro-2-Hydroxyphenyl)-1-Ethanone

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
394-32-1 5'-Fluoro-2'-Hydroxyacetophenone 97 206-893-5
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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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. Do NOT use mouth-to-mouth resuscitation.
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:
Use agent most appropriate to extinguish fire. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. 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 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# 394-32-1: 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: yellow to brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 65.0 - 66.0 deg C @ 8.00mmHg
Freezing/Melting Point: 53.00 - 56.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7FO2
Molecular Weight: 154.14

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 394-32-1: AM8502300 LD50/LC50:
CAS# 394-32-1: Oral, mouse: LD50 = >1 gm/kg.
Carcinogenicity:
5'-Fluoro-2'-Hydroxyacetophenone - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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 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# 394-32-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 394-32-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 394-32-1 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:38.15

2、   摩尔体积(m3/mol):123.6

3、   等张比容(90.2K):314.5

4、   表面张力(dyne/cm):41.9

5、   极化率10-24cm3):15.12

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:7

6.拓扑分子极性表面积37.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:158

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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