3-三氟甲基苯乙酸甲酯 | 62451-84-7

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 3-三氟甲基苯乙酸甲酯
• 中文别名: 3-(三氟甲基)苯乙酸甲酯
• 英文名称: (3-trifluoromethyl-phenyl)-acetic acid methyl ester
• 英文别名: methyl 2-(3-(trifluoromethyl)phenyl)acetate；methyl 3-trifluoromethylphenylacetate；methyl 2-[3-(trifluoromethyl)phenyl]acetate
• CAS: 62451-84-7
• 化学式: C₁₀H₉F₃O₂
• mdl: MFCD04039762
• 分子量: 218.175
• InChiKey: GMEBDKGPPKAPEM-UHFFFAOYSA-N

物化性质

• 沸点：
  211℃
• 密度：
  1.24
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  3
• 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：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放于阴凉干燥处。

SDS

Name:	Methyl 3-(trifluoromethyl)phenylacetate 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	62451-84-7

Section 1 - Chemical Product MSDS Name:Methyl 3-(trifluoromethyl)phenylacetate 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
62451-84-7	Methyl 3-(trifluoromethyl)phenylacetat	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. May cause chemical conjunctivitis.
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. Can produce delayed pulmonary edema.
Chronic:
No information found.

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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. 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. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 62451-84-7: 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:
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: Clear 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: C10H9F3O2
Molecular Weight: 218.17

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
No specific conditions to avoid noted.
Incompatibilities with Other Materials:
None reported.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 62451-84-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-(trifluoromethyl)phenylacetate - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 62451-84-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 62451-84-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 62451-84-7 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：

  3-三氟甲基苯乙酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 氢溴酸 、 溶剂黄146 作用下， 以 四氯化碳 为溶剂， 反应 4.0h， 生成 methyl 2-bromo-2-(3-(trifluoromethyl)phenyl)acetate
  参考文献：
  名称：

  [EN] PYRAZOLOTRIAZOLOPYRIMIDINE DERIVATIVES AS A2A RECEPTOR ANTAGONIST
  [FR] DÉRIVÉS DE PYRAZOLOTRIAZOLOPYRIMIDINE EN TANT QU'ANTAGONISTE DU RÉCEPTEUR A2A

  摘要：

  本文揭示了一种吡唑三唑吡嘧啶衍生物或其立体异构体，或其药学上可接受的盐，可用作A2A受体拮抗剂，以及包含该物质的药物组合物。本文还揭示了一种使用该吡唑三唑吡嘧啶衍生物或其立体异构体，或其药学上可接受的盐作为A2A受体拮抗剂治疗癌症的方法。

  公开号：

  WO2020020097A1
• 作为产物：
  描述：

  3-三氟甲基苯甲醇 在 氯化亚砜 、 对甲苯磺酸 作用下， 生成 3-三氟甲基苯乙酸甲酯
  参考文献：
  名称：

  光化学反应。第63篇[1]。α-芳基醛的光脱羰

  摘要：

  醛的紫外线照射6 - 11在排他地在脱羰基的主要产品脱气的解决方案的结果34，35和37 - 40，以及少量的2,3-二苯基2,3二甲基丁烷36从苯基醛6和7。在三-的存在Ñ -butylstannane，锡烷氢竞速赛的掺入，对具体底物的限制，并在分子内氘转移7 35和11 40。对于苯醛6和苯甲醛，脱羰基的量子产率为Φ〜0.4-1.0。9，和0.02 8.哈米特Φ与共振常数（相关性[R ）为6（X = H，p -CH 3，OCH 3）和（CF 3）中，用ω米+为值元取代的异构体是与拟议的将α-裂解为仅具有中等自由基特征的相关自由基对作为主要的光化学步骤相一致。

  DOI：

  10.1002/hlca.19710540312
• 作为试剂：
  描述：

  甲醇 、 间三氟甲基苯乙酸 在 ice water 、 盐酸 、 碳酸氢钠 、 Brine 、 Sodium sulfate-III 、 3-三氟甲基苯乙酸甲酯 、 silica gel 、 ethyl acetate-hexanes 作用下， 以 乙酸乙酯 为溶剂， 反应 0.25h， 以Fractions 6-9 provided 19.08 g (89%) of methyl-3-trifluoromethylphenylacetate as a clear colorless liquid的产率得到3-三氟甲基苯乙酸甲酯
  参考文献：
  名称：

  .alpha.-amino-indole-3-acetic acids useful as anti-diabetic,

  摘要：

  提供了具有以下结构式的新型α-氨基吲哚-3-乙酸衍生物：##STR1## 其中R到R9如规范中定义，并且当R.sub.9不是OM时，化合物的药理学可接受盐可用作抗糖尿病、抗肥胖和抗动脉粥样硬化剂。

  公开号：

  US05245046A1

文献信息

• [EN] SUBSTITUTED BICYCLIC DIHYDROPYRIMIDINONES AND THEIR USE AS INHIBITORS OF NEUTROPHIL ELASTASE ACTIVITY<br/>[FR] DIHYDROPYRIMIDINONES BICYCLIQUES SUBSTITUÉES ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ACTIVITÉ ÉLASTASE DE NEUTROPHILES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014135414A1

  公开（公告）日：2014-09-12

  This invention relates to substituted bicyclic dihydropyrimidinones of formula (1) and their use as inhibitors of neutrophil elastase activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of pulmonary, gastrointestinal and genitourinary diseases, inflammatory diseases of the skin and the eye and other autoimmune and allergic disorders, allograft rejection, and oncological diseases.

  这项发明涉及式（1）的取代双环二氢嘧啶酮及其作为中性粒细胞弹性蛋白酶活性抑制剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防肺部、胃肠道和泌尿系统疾病、皮肤和眼睛的炎症性疾病以及其他自身免疫和过敏性疾病、移植物排斥反应和肿瘤性疾病的药剂的方法。
• POLYCYCLIC COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS
  申请人：CLARK Ryan

  公开号：US20110082164A1

  公开（公告）日：2011-04-07

  Described herein are compounds that are antagonists of lysophosphatidic receptor(s). Also described are pharmaceutical compositions and medicaments that include the compounds described herein, as well as methods of using such antagonists, alone and in combination with other compounds, for treating LPA-dependent or LPA-mediated conditions or diseases.

  本文描述了一些作为赖氨酸磷脂酸受体拮抗剂的化合物。还描述了包括本文描述的化合物的药物组合物和药物，以及使用这些拮抗剂的方法，单独或与其他化合物结合，用于治疗依赖或介导赖氨酸磷脂酸的疾病或病症。
• Tricyclic pyridine derivatives and pharmaceutical compositions
  申请人：Hoffmann-La Roche Inc.

  公开号：US04735940A1

  公开（公告）日：1988-04-05

  Compounds of the formula ##STR1## or a pharmaceutically acceptable acid addition salt of a compound of formula I which has one or more basic substituents, are described. The compounds of formula I possess pronounced muscle relaxant, sedative-hypnotic, anticonvulsive and anxiolytic properties and have low toxicity.

  公式##STR1##的化合物或具有一种或多种碱性取代基的公式I化合物的药学上可接受的酸盐被描述。公式I的化合物具有明显的肌肉松弛、镇静催眠、抗惊厥和抗焦虑特性，并且具有低毒性。
• Efficient Synthesis of Spirooxindole Pyrrolones by a Rhodium(III)‐Catalyzed C−H Activation/Carbene Insertion/Lossen Rearrangement Sequence
  作者：Biao Ma、Peng Wu、Xing Wang、Zhengyu Wang、Hai‐Xia Lin、Hui‐Xiong Dai

  DOI：10.1002/anie.201906589

  日期：2019.9.16

  A rhodium(III)-catalyzed domino annulation of simple olefins with diazo oxindoles to give spirooxindole pyrrolone products is described. This reaction can be formally viewed as the result of an anomalous tandem C-H activation, carbene insertion, Lossen rearrangement, and a nucleophilic addition process. The potential utility of this reaction was further demonstrated by the late-stage diversification

  描述了铑（III）催化的简单烯烃与重氮恶吲哚的多米诺环化反应，以得到螺恶吲哚吡咯烷酮产物。可以将这种反应正式地看做是异常串联CH活化，卡宾插入，洛森重排和亲核加成过程的结果。药物分子的后期多样化进一步证明了该反应的潜在效用。
• Aryl sulfonamide and sulfonyl compounds as modulators of PPAR and methods of treating metabolic disorders
  申请人：Zhao Cunxiang

  公开号：US20050234046A1

  公开（公告）日：2005-10-20

  Aryl sulfonamide and sulfonyl compounds as modulators of peroxisome proliferator activated receptors, pharmaceutical compositions comprising the same, and methods of treating disease using the same are disclosed.

  芳基磺酰胺和磺酰基化合物作为过氧化物酶体增殖激活受体的调节剂，包含它们的药物组合物，以及使用它们治疗疾病的方法被披露。