653-30-5 (五氟苯乙腈,2-(Pentafluorophenyl)acetonitrile)

CAS号:
653-30-5
中文名称:
五氟苯乙腈
英文名称:
2-(Pentafluorophenyl)acetonitrile
安全信息:
分子式:
C8H2F5N
分子量:
207.100199222565
简介:
五氟苯乙腈,英文名为(pentafluorophenyl)acetonitrile,又名2,3,4,5,6-五氟苯基乙腈,分子式是C8H2F5N,分子量为207.1002,CAS登记号为653-30-5,化工中间体一种。

五氟苯乙腈(653-30-5)名称与标识符

名称

中文别名:
五氟苯乙腈;2,3,4,5,6-五氟苯基乙腈;2,3,4,5,6-五氟苯乙腈;5-氟苯乙睛;五氟苯乙睛;2,3,4,5,6-全氟苯乙腈;
英文别名:
(pentafluorophenyl)acetonitrile;2,3,4,5,6-Pentafluorobenzyl Cyanide;2,3,4,5,6-Pentafluorophenylacetonitrile;Pentafluorophenylacetonitrile;2-(Perfluorophenyl)acetonitrile;2-(2,3,4,5,6-pentafluorophenyl)acetonitrile;NSC612875;Benzeneacetonitrile, 2,3,4,5,6-pentafluoro-;2-(2,3,4,5,6-pentafluorophenyl)ethanenitrile;YDNOJUAQBFXZCR-UHFFFAOYSA-;Pentafluorophenylacetonitrile 98%;CHEMBL1977371;A835066;2,3,4,5,6-Pentafluorophenylacetonitrile;Pentafluorophenylacetonitrile;NSC-612875;NS00042272;YDNOJUAQBFXZCR-UHFFFAOYSA-N;Pentafluorobenzeneacetonitrile;FS-4263;FT-0632757;C13401;2,3,4,5,6-Pentafluorophenylacetonitrile, 99%;SCHEMBL1020839;L3H6KE6UX6;AKOS009157027;NCI60_004873;2-(2,3,4,5,6-pentafluoro-phenyl)-acetonitrile;(2,3,4,5,6-Pentafluorophenyl)acetonitrile;653-30-5;InChI=1/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2;DTXSID10215643;NSC 612875;UNII-L3H6KE6UX6;MFCD00013814;P2244;EINECS 211-498-6;BBL103763;DB-054799;STL557573;

标识符

MDL:
MFCD00013814
InChIKey:
YDNOJUAQBFXZCR-UHFFFAOYSA-N
Inchi:
1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
SMILES:
FC1C(=C(C(=C(C=1CC#N)F)F)F)F
BRN:
1882341

五氟苯乙腈(653-30-5)物化性质

实验特性

  • LogP : 2.44818
  • PSA : 23.79000
  • 折射率 : n20/D 1.439(lit.)
  • 水溶性 : Insoluble in water.
  • 沸点 : 110°C(lit.)
  • 闪点 : >230 °F
  • 颜色与性状 : 无色或者黄色的透明液体。
  • 溶解性 : 不溶于水
  • 最大波长(λmax) : 255(CH3CN)(lit.)
  • 密度 : 1.61 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 207.01100
  • 氢键供体数量 : 0
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 1
  • 同位素质量 : 207.01074
  • 重原子数量 : 14
  • 复杂度 : 233
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.1
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 23.8

五氟苯乙腈(653-30-5)国际标准相关数据

EINECS:
612875

五氟苯乙腈(653-30-5)海关数据

海关编码:
2926909090
海关数据:

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

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%

五氟苯乙腈(653-30-5)相关文献

五氟苯乙腈(653-30-5)参考资料

Reaxys RN:
1882341
PubChem CID:

五氟苯乙腈(653-30-5) MSDS

基础信息

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 NamecontentEINECS#
653-30-52,3,4,5,6-Pentafluorophenylacetonitril100211-498-6
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