3-(三氟甲基)苯氧基乙腈 | 2145-31-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-(三氟甲基)苯氧基乙腈
• 中文别名: 2-(间三氟甲基苯氧基)乙腈
• 英文名称: (3-trifluoromethylphenoxy)acetonitrile
• 英文别名: α,α,α-trifluoro-m-toloxyacetonitrile；3-(trifluoromethyl)phenoxyacetonitrile；(3-Trifluormethylphenoxy)acetonitril；2-[3-(trifluoromethyl)phenoxy]acetonitrile
• CAS: 2145-31-5
• 化学式: C₉H₆F₃NO
• mdl: MFCD00052929
• 分子量: 201.148
• InChiKey: UGZFDPFADQHEMW-UHFFFAOYSA-N

物化性质

• 沸点：
  84°C 0,5mm
• 闪点：
  82-84°C/0.5mm

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  3276

SDS

Name:	2-[3-(Trifluoromethyl)phenoxy]acetonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	2145-31-5

Section 1 - Chemical Product MSDS Name:2-[3-(Trifluoromethyl)phenoxy]acetonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2145-31-5	2-[3-(Trifluoromethyl)phenoxy]acetonit	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2145-31-5: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 deg C @0.5mmHg
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: C9H6F3NO
Molecular Weight: 201

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2145-31-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[3-(Trifluoromethyl)phenoxy]acetonitrile - 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
Shipping Name: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 2145-31-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2145-31-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2145-31-5 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

• 作为反应物：
  描述：

  3-(三氟甲基)苯氧基乙腈 在 二异丁基氢化铝 作用下， 生成 (3-三氟甲基苯氧基)乙醛
  参考文献：
  名称：

  9,11-cycloendoperoxide pro-drugs of prostaglandin analogues for treatment of ocular hypertension and glaucoma

  摘要：

  9,11-环内过氧化物衍生物是生物活性前列腺素类似物，特别是眼压降药物比马前列素、拉坦前列素、尤诺前列素、曲普前列素和前列腺素H2-乙醇胺或结构上密切相关的类似物的前体药物，在生理条件下水解，提供能够提供相应药物持续眼部和其他体内浓度的前列腺素类似物。本发明的化合物具有下面所示的公式，其中变量的含义在说明书中定义。

  公开号：

  US20040023954A1
• 作为产物：
  描述：

  间三氟甲基苯酚 、 氯乙腈 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 以97%的产率得到3-(三氟甲基)苯氧基乙腈
  参考文献：
  名称：

  Cytosine Analogues from Substituted Acetonitriles via Thorpe Condensation

  摘要：

  [GRAPHICS]A Thorpe condensation is the key bond construction in a rapid and efficient synthesis of substituted cytosine derivatives from readily available starting materials.

  DOI：

  10.1021/ol035223j

文献信息

• Aryloxymethyl imidazolines
  申请人：The Dow Chemical Company

  公开号：US04163105A1

  公开（公告）日：1979-07-31

  The compounds 4[(4,5-dihydro-2-1H-imidazolyl)-methoxy]-N,N,2-trimethylbenzeneamine and 2[(3-trifluoromethylphenoxy)methyl]-2-imidazoline and their pharmaceutically-acceptable salts are described. The compounds are useful as alcohol antagonists in animals and in various agricultural applications.

  描述了化合物4-[(4,5-二氢-2-1H-咪唑基)-甲氧基]-N,N,2-三甲基苯胺和2-[(3-三氟甲基苯氧基)甲基]-2-咪唑啉及其药学上可接受的盐。这些化合物可用作动物中的酒精拮抗剂以及各种农业应用。
• The 9,11-cycloendoperoxide prodrugs of prostaglandin analogues for treatment of ocular hypertension and glaucoma
  申请人：ALLERGAN, INC.

  公开号：EP1731516A2

  公开（公告）日：2006-12-13

  9,11 Cycloendoperoxide derivaties of biologically active prostaglandin analogs, and particulary of the ocular hypotensive drugs Bimatoprost, Latanaprost, Unoprostone, Travoprost and prostaglandin H2 1-ethanolamide or of structurally closely related analogs, are pro-drugs which hydrolyze under physiological conditions to provide prostaglandin analogues that are capable of providing sustained ocular and other in vivo concentrations of the respective drugs.

  9,11 具有生物活性的前列腺素类似物的环内过氧化物衍生物，特别是眼压降低药物比马前列素、拉坦前列素、优诺前列素、曲伏前列素和前列腺素 H2 1-乙醇酰胺或结构上密切相关的类似物，都是原药，在生理条件下会水解生成前列腺素类似物，这些类似物能够提供各自药物在眼部和其他体内的持续浓度。
• THE 9, 11-CYCLOENDOPEROXIDE PRO-DRUGS OF PROSTAGLANDIN ANALOGUES FOR TREATMENT OF OCULAR HYPERTENSION AND GLAUCOMA
  申请人：ALLERGAN, INC.

  公开号：EP1527063B1

  公开（公告）日：2006-07-26
• US4020167A
  申请人：——

  公开号：US4020167A

  公开（公告）日：1977-04-26
• US4163105A
  申请人：——

  公开号：US4163105A

  公开（公告）日：1979-07-31

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