Propanoic acid pentafluorobenzyl ester | 21634-97-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Propanoic acid pentafluorobenzyl ester
• 英文别名: Pentafluorobenzyl propionate；(2,3,4,5,6-pentafluorophenyl)methyl propanoate
• CAS: 21634-97-9
• 化学式: C₁₀H₇F₅O₂
• 分子量: 254.156
• InChiKey: OSTITJFUUAETGN-UHFFFAOYSA-N

物化性质

• 沸点：
  210.4±35.0 °C(Predicted)
• 密度：
  1.413±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险等级：
  FLAMMABLE
• 危险品标志：
  F
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2915509000

SDS

Name:	2 3 4 5 6-Pentafluorobenzyl propionate 97% Material Safety Data Sheet
Synonym:
CAS:	21634-97-9

Section 1 - Chemical Product MSDS Name:2 3 4 5 6-Pentafluorobenzyl propionate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
21634-97-9	2,3,4,5,6-Pentafluorobenzyl propionate	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
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.

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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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 21634-97-9: Personal Protective Equipment Eyes: Not available.
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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H7F5O2
Molecular Weight: 254

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas, acrid smoke and fumes.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 21634-97-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,4,5,6-Pentafluorobenzyl propionate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 21634-97-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 21634-97-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 21634-97-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为产物：
  描述：

  五氟苯甲醇 、 丙酸 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 Propanoic acid pentafluorobenzyl ester
  参考文献：
  名称：

  Selective Determination of Pentafluorobenzyl Ester Derivatives of Carboxylic Acids by GC Using Microwave Plasma and Mass Selective Detection

  摘要：

  已开发出一种基于氟选择性气相色谱（GC）检测五氟苯甲酸酯衍生物的高度选择性、敏感的水中羧酸测定方法。大气压氦微波诱导等离子体检测器非常适合氟特异性检测这些衍生物，这些衍生物通过毛细管GC得到很好的分辨，并在GC-质谱选择性检测时表现出特征性的碎裂行为。为了演示目的，检测了一系列从C1到C20的羧酸，并发现它们的衍生产率大于90％，并对一份小溪水样品进行了羧酸含量检测。

  DOI：

  10.1366/0003702914335193

文献信息

• Analysis of Airborne Carboxylic Acids and Phenols as Their Pentafluorobenzyl Derivatives:  Gas Chromatography/Ion Trap Mass Spectrometry with a Novel Chemical Ionization Reagent, PFBOH
  作者：Chao-Jung Chien、M. Judith Charles、Kenneth G. Sexton、Harvey E. Jeffries

  DOI：10.1021/es970526s

  日期：1998.1.1

  The complex photochemical transformations of biogenic hydrocarbons such as isoprene and of anthropogenic hydrocarbons such as aromatics are an important source of carboxylic acids in the troposphere. The identification of unknown carboxylic acids can be difficult, however, due to the lack of standards as well as poor sensitivity and lack of selectivity of existing techniques. In this study, we describe the development of a method to analyze airborne carboxylic acids using derivatization with pentafluorobenzyl bromide (PFBBr) followed by capillary gas chromatography/ion trap mass spectrometry (GC/ITMS) analysis. In addition to the typical electron impact ionization (El) and methane chemical ionization (CI) mass spectra of pentafluorobenzyl derivatives, we describe the use of pentafluorobenzyl alcohol (PFBOH) as a novel reagent gas for CIMS. Pentafluorobenzyl ions (m/z = 181) were produced at reduced pressure (1 x 10(-5)-2 x 10(-5) Torr) from PFBOH gas, and the resulting CIMS were characterized by the predominance of the [M + 181](+) ions. The carboxylic acid products in the oxidation of isoprene from indoor and outdoor smog chamber experiments were analyzed using the described PFBBr GC/ITMS method. The formation of methacrylic acid in an isoprene/O-3 reaction was demonstrated experimentally for the first time, and acrylic acid, one of the U.S. EPA 189 Hazardous Air Pollutants, is first reported here as an isoprene oxidation product. In other outdoor toluene/NOx chamber experiments, we detected a series of carboxylic acids and various phenolic compounds using this method.
• JACOBSSON, SVEN;LARSSON, ALF;ARBIN, ASTRID;HAGMAN, ANDERS, J. CHROMATOGR., 447,(1988) N 2, C. 329-340
  作者：JACOBSSON, SVEN、LARSSON, ALF、ARBIN, ASTRID、HAGMAN, ANDERS

  DOI：——

  日期：——
• Coating compositions for use with an overcoated photoresist
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  公开号：EP2258691B1

  公开（公告）日：2017-01-25
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  公开号：US20200158707A1

  公开（公告）日：2020-05-21

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  公开（公告）日：2013-08-06