2,5-双(三氟甲基)苯甲醛 | 395-64-2

• 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: 2,5-双(三氟甲基)苯甲醛
• 中文别名: 2,5-双(三氟甲基)苯甲醛,97；2,4-二氯-5-甲基吡啶；2,5-双(三氟甲基)苯甲醛,97%
• 英文名称: 2,5-bis(trifluoromethyl)benzaldehyde
• 英文别名: 2,5-bis(trifluoromethyl)-benzaldehyde；2,5-di(trifluoromethyl)benzaldehyde；2,5-bis-trifluoromethyl-benzaldehyde；2,5-Bis-trifluormethyl-benzaldehyd；2,5-di-(trifluoromethyl)-benzaldehyde；2,5-bis trifluoromethyl benzaldehyde
• CAS: 395-64-2
• 化学式: C₉H₄F₆O
• mdl: MFCD00674087
• 分子量: 242.121
• InChiKey: PICGJIQKPLBIES-UHFFFAOYSA-N

物化性质

• 沸点：
  137 °C (lit.)
• 密度：
  1.468 g/mL at 25 °C (lit.)
• 闪点：
  157

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36,S36/37/39,S37
• 危险类别码：
  R36/37/38
• 海关编码：
  2913000090
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,5-Bis(trifluoromethyl)benzaldehyde
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 2,5-Bis(trifluoromethyl)benzaldehyde
CAS number: 395-64-2

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H4F6O
Molecular weight: 242.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,5-双(三氟甲基)苯甲醛 在 sodium hydroxide 、 盐酸硫胺 作用下， 以 乙醇 为溶剂， 反应 48.0h， 以76%的产率得到(CF₃)2C₆H₃COCOC₆H₃(CF₃)2
  参考文献：
  名称：

  Analysis of the inhibition of mammalian carboxylesterases by novel fluorobenzoins and fluorobenzils

  摘要：

  We have synthesized and assessed the ability of symmetrical fluorobenzoins and fluorobenzils to inhibit mammalian carboxylesterases (CE). The majority of the latter were excellent inhibitors of CEs however unexpectedly, the fluorobenzoins were very good enzyme inhibitors. Positive correlations were seen with the charge on the hydroxyl carbon atom, the carbonyl oxygen, and the Hammett constants for the derived K-i values with the fluorobenzoins. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.03.012
• 作为产物：
  描述：

  2,5-双三氟甲基苯腈 在 二异丁基氢化铝 、 水 作用下， 以 甲苯 为溶剂， 反应 3.0h， 生成 2,5-双(三氟甲基)苯甲醛
  参考文献：
  名称：

  [EN] ALPHA-(TRIFLUOROMETHYL-SUBSTITUTED ARYLOXY, ARYLAMINO, ARYLTHIO OR ARYLMETHYL)-TRIFLUOROMETHYL-SUBSTITUTED PHENYLACETIC ACIDS AND DERIVATIVES AS ANTIDIABETIC AGENTS
  [FR] UTILISATION D'ACIDES PHENYLACETIQUES SUBSTITUES PAR ALPHA-(ARYLOXY, ARYLAMINO, ARYLTHIO OU ARYLMETHYLE SUBSTITUE PAR TRIFLUOROMETHYLE)-TRIFLUOROMETHYLE ET DE LEURS DERIVES EN TANT QU'AGENTS ANTIDIABETIQUES

  摘要：

  提供具有公式（1）或其药物可接受的盐或前药的化合物，可用于治疗代谢紊乱。

  公开号：

  WO2005080340A1

文献信息

• Quinolines useful in treating cardiovascular disease
  申请人：Collini D. Michael

  公开号：US20050131014A1

  公开（公告）日：2005-06-16

  This invention provides compounds of formula I that are useful in the treatment or inhibition of LXR mediated diseases.

  本发明提供了式I化合物的用途，它们在治疗或抑制LXR介导的疾病中是有用的。
• Stable and reusable nanoscale Fe₂O₃-catalyzed aerobic oxidation process for the selective synthesis of nitriles and primary amides
  作者：Kathiravan Murugesan、Thirusangumurugan Senthamarai、Manzar Sohail、Muhammad Sharif、Narayana V. Kalevaru、Rajenahally V. Jagadeesh

  DOI：10.1039/c7gc02627g

  日期：——

  nitriles and amides from easily available starting materials using cost-effective catalysts and green reagents is highly desired. In this regard, herein we report the nanoscale iron oxide-catalyzed environmentally benign synthesis of nitriles and primary amides from aldehydes and aqueous ammonia in the presence of 1 bar O2 or air. Under mild reaction conditions, this iron-catalyzed aerobic oxidation process

  在腈纶或酰胺基团形式的功能化分子中可持续引入氮基是至关重要的，因为在许多生命科学分子，天然产物和材料中都发现了含氮基序。因此，非常需要使用具有成本效益的催化剂和绿色试剂从容易获得的起始原料合成腈和酰胺的方法。就这一点而言，本文报道了在1 bar O 2的存在下，由醛和氨水进行的纳米级氧化铁催化的腈和伯酰胺的环境友好合成。或空气。在温和的反应条件下，该铁催化的需氧氧化过程继续进行，以合成功能化且结构多样的芳族，脂族和杂环腈。另外，应用该铁基方案，还已经在水介质中制备了伯酰胺。
• [EN] PPARG MODULATORS FOR TREATMENT OF OSTEOPOROSIS<br/>[FR] MODULATEURS DE PPARG POUR LE TRAITEMENT DE L'OSTÉOPOROSE
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2015161108A1

  公开（公告）日：2015-10-22

  The invention provides methods of treatment of a progressive bone disease, such as osteoporosis, Paget's Disease, multiple myeloma, or hyperparathyroidism, comprising administration of an effective amount of a non-agonist PPARG modulator to a patient afflicted with the disease.

  本发明提供了一种治疗进行性骨病的方法，如骨质疏松症、佩吉特病、多发性骨髓瘤或甲状旁腺功能亢进症，包括向患有该病的患者施用有效量的非激动剂PPARG调节剂。
• INHIBITORS OF STEAROYL-COA DESATURASE
  申请人：Gillespie Paul

  公开号：US20090149466A1

  公开（公告）日：2009-06-11

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, obesity.

  提供以下式(I)化合物： 以及药用可接受的盐，其中取代基如说明书中所披露。这些化合物以及包含它们的药物组合物可用于治疗诸如肥胖等疾病。
• Development of resveratrol-curcumin hybrids as potential therapeutic agents for inflammatory lung diseases
  作者：Jialing Pan、Tingting Xu、Fengli Xu、Yali Zhang、Zhiguo Liu、Wenbo Chen、Weitao Fu、Yuanrong Dai、Yunjie Zhao、Jianpeng Feng、Guang Liang

  DOI：10.1016/j.ejmech.2016.09.033

  日期：2017.1

  Acute lung injury (ALI) is a major cause of acute respiratory failure in critically-ill patients. Resveratrol and curcumin are proven to have potent anti-inflammatory efficacy, but their clinical application is limited by their metabolic instability. Here, a series of resveratrol and the Mono-carbonyl analogs of curcumin (MCAs) hybrids were designed and synthesized by efficient aldol construction strategy

  急性肺损伤（ALI）是危重患者急性呼吸衰竭的主要原因。已证实白藜芦醇和姜黄素具有有效的抗炎功效，但其临床应用受到其代谢不稳定的限制。此处，一系列白藜芦醇和姜黄素的单羰基类似物（的MCA）杂交种设计和高效的羟醛构建策略合成，然后筛选抗炎活性在体外和体内。结果表明，大多数类似物有效抑制了LPS诱导的IL-6和TNF-α的产生。五个类似物a9，a18，a19，a20和a24以剂量依赖的方式表现出出色的抗炎活性以及低毒性体外。结构活性关系研究表明，苯环对位的吸电子基团和苯环对位的甲氧基（OCH 3）对消炎活性很重要。最有希望的化合物a18降低LPS诱导的TNF-α，IL-6，IL-12和IL-33 mRNA表达。此外，在体内小鼠模型中，a18显着保护免受LPS诱导的急性肺损伤。白藜芦醇和MCA杂种的研究可以为炎症性疾病的治疗带来见识，化合物a18可以作为抗ALI药物开发的先导化合物。