5-氟苯乙睛

5-氟苯乙睛 基本信息
CAS号 653-30-5 分子式 C8H2F5N
分子量 207.10000 精确质量  207.01100
PSA  23.79000 LogP  2.44818

基本信息 展开↓

CAS号:
653-30-5
3D弹球模型:
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分子式:
C8H2F5N
分子量:
207.10000
中文名称:
5-氟苯乙睛
英文名称:
2,3,4,5,6-Pentafluorophenylacetonitrile
中文别名:
5-氟苯乙睛;
五氟苯乙腈;
2,3,4,5,6-五氟苯基乙腈
英文别名:
2,3,4,5,6-Pentafluorophenylacetonitrile;
2,3,4,5,6-PENTAFLUOROPHENYLACETONITRILE
精确分子量/精确质量:
207.01100
极性分子表面积/PSA:
23.79000
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:
MFCD00013814
EINECS:
211-498-6
PubChem:
24854916
BRN:
1882341
InChI:
InChI=1/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2

生产制备方法及用途展开↓

制备方法


医药、农药、液晶材料中间体。

用途简介


用途


医药、农药、液晶材料中间体。

物化性质展开↓

外观与性状:
透明淡黄色液体
密度:
1.61 g/mL at 25 °C(lit.)
沸点:
107-111 °C17 mm Hg(lit.)
闪点:
>230 °F
折射率:
n20/D 1.439(lit.)
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物。

其它信息:

1.       性状:无色或者黄色的透明液体。

2.       密度(g/mL,25/4):1.610

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.439

8.       闪点(ºC):>110

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC):未确定 

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

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:不溶于水

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2926909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22;R36/37/38
安全说明:
S26-S37/39
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

  • 1765-40-8

    2,3,4,5,6-五氟溴化苄

  • ~79%

  • 653-30-5

    5-氟苯乙睛

  • +

  • 124614-44-4

    124614-44-4

  • 151-50-8

    氰化钾

  • +

  • 1765-40-8

    2,3,4,5,6-五氟溴化苄

  • ~77%

  • 653-30-5

    5-氟苯乙睛

  • +

  • 124614-44-4

    124614-44-4

  • 143-33-9

    氰化钠

  • +

  • 1765-40-8

    2,3,4,5,6-五氟溴化苄

  • ~63%

  • 653-30-5

    5-氟苯乙睛

化学图谱

  1. 2,3,4,5,6-五氟苯基乙腈质谱(MS)

  2. 2,3,4,5,6-五氟苯基乙腈核磁图(13CNMR)

  3. 2,3,4,5,6-五氟苯基乙腈核磁图(1HNMR)

  4. 2,3,4,5,6-五氟苯基乙腈红外图谱(IR1)

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毒理性展开↓

生态数据:

勿将材料排入水渠

MSDS 展开↓

Name: 2 3 4 5 6-Pentafluorophenylacetonitrile Material Safety Data Sheet
Synonym:
CAS: 653-30-5
Section 1 - Chemical Product   MSDS Name:2 3 4 5 6-Pentafluorophenylacetonitrile Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
653-30-5 2,3,4,5,6-Pentafluorophenylacetonitril 100 211-498-6
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
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.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid. Wash mouth out with 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:
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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use extinguishing media most appropriate for the surrounding fire.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
Storage:
Keep container closed when not in use. 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# 653-30-5: 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, colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 107.0 - 111.0 deg C @ 17.00mm
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 109 deg C ( 228.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.6100g/cm3
Molecular Formula: C8H2F5N
Molecular Weight: 207.10

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 653-30-5 unlisted.
LD50/LC50:
Not available.
CAS# Oral, rat: LD50 = 270 mg/kg.; Inhalation, rat: LC50: = 430 mg/m3/2H.; Dermal, rabbit: LD50 = 270 mg/kg. The toxicity of this product is partially based on the hazards associated with phenylacetonitrile. Carcinogenicity:
2,3,4,5,6-Pentafluorophenylacetonitrile - 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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 653-30-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 653-30-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 653-30-5 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:2926909090

概述:
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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:35.68

2、   摩尔体积(m3/mol):136.6

3、   等张比容(90.2K):327.7

4、   表面张力(dyne/cm):33.0

5、   极化率10-24cm3):14.14

计算化学数据


1.疏水参数计算参考值(XlogP):2.1

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积23.8

7.重原子数量:14

8.表面电荷:0

9.复杂度:233

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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