1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-one | 370-06-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-one
• 英文别名: 1,1,1-trifluoro-3-pyridin-2-ylpropan-2-one
• CAS: 370-06-9
• 化学式: C₈H₆F₃NO
• 分子量: 189.137
• InChiKey: FBFSOQRAFJFAAK-UHFFFAOYSA-N

物化性质

• 熔点：
  113-113.4 °C(Solv: ligroine (8032-32-4))
• 沸点：
  192.4±35.0 °C(Predicted)
• 密度：
  1.299±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  5

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-one
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-one
CAS number: 370-06-9

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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.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
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.
Store in closed vessels.
Storage:

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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
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H6F3NO
Molecular weight: 189.1

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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, nitrogen oxides, 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：

  1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-one 生成 Trifluoroacetonylpyridine
  参考文献：
  名称：

  MAJNAGASHEV, I. YA.;PETRENKO, O. P.;LAPACHEV, V. V.;FEDOTOV, M. A.;KOROBE+, XIMIYA GETEROTSIKL. SOED.,(1988) N 4, 514-520

  摘要：

  DOI：
• 作为产物：
  描述：

  Trifluoroacetonylpyridine 生成 1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-one
  参考文献：
  名称：

  MAJNAGASHEV, I. YA.;PETRENKO, O. P.;LAPACHEV, V. V.;FEDOTOV, M. A.;KOROBE+, XIMIYA GETEROTSIKL. SOED.,(1988) N 4, 514-520

  摘要：

  DOI：

文献信息

• Chemoenzymatic Asymmetric Synthesis of Pyridine‐Based α‐Fluorinated Secondary Alcohols
  作者：Timo Broese、Peter Ehlers、Peter Langer、Jan Langermann

  DOI：10.1002/cbic.202100392

  日期：2021.12.2

  Two for one: A straightforward chemoenzymatic synthesis pathway towards valuable chiral alcohols with α-fluorination in close proximity to the chiral center and a pyridine ring is presented. High conversions with excellent enantioselectivities were found, showing its high synthetic potential.

  二合一：提出了一种直接的化学酶促合成途径，可在靠近手性中心和吡啶环的地方通过 α-氟化获得有价值的手性醇。发现具有优异对映选择性的高转化率，显示出其高合成潜力。
• Highly Enantioselective Transfer Hydrogenation of Fluoroalkyl Ketones
  作者：Damjan Šterk、Michel Stephan、Barbara Mohar

  DOI：10.1021/ol062358r

  日期：2006.12.1

  [Structure: see text] The asymmetric transfer hydrogenation of fluoroalkyl ketones mediated by [Ru(eta6-arene)((S,S)-R2NSO2DPEN)] catalysts using HCO2H-Et3N afforded the corresponding alcohols with high ee's and in excellent yields.

  [结构：见正文]使用HCO2H-Et3N由[Ru（eta6-arene）（（S，S）-R2NSO2DPEN）]催化剂介导的氟代烷基酮的不对称转移氢化提供了具有高ee值和优异收率的相应醇。
• NITROGEN-CONTAINING HETEROCYCLES AS PESTICIDES
  申请人：Bayer CropScience Aktiengesellschaft

  公开号：US20180201600A1

  公开（公告）日：2018-07-19

  The present application relates to novel heterocyclic compounds, to processes and intermediates for the preparation thereof, and their use for controlling animal pests.

  本申请涉及新颖的杂环化合物，以及用于制备这些化合物的过程和中间体，以及它们用于控制动物害虫的用途。
• α-Functionalization of Ketones via a Nitrogen Directed Oxidative Umpolung
  作者：Gabriel M. Kiefl、Tanja Gulder

  DOI：10.1021/jacs.0c10700

  日期：2020.12.9

  methods available today, overcoming the inherent reactivity still remains a constant challenge in organic chemistry. The oxidative α-functionalization of ketones by external nucleophiles constitute such an example. Herein, we present a hypervalent F-iodane mediated umpolung of pyridyl ketones triggered by Lewis base/Lewis acid noncovalent interactions. A wide variety of external nucleophiles are introduced

  反转分子中的极性是扩展结构空间边界的通用工具。尽管今天有多种不同的 umpolung 方法可用，但克服固有的反应性仍然是有机化学中的一个持续挑战。外部亲核试剂对酮的氧化 α-官能化构成了这样一个例子。在本文中，我们提出了一种由路易斯碱/路易斯酸非共价相互作用触发的高价氟碘烷介导的吡啶基酮的umpolung。应用这种底物导向概念，以高区域选择性引入了多种外部亲核试剂。
• Reductive transformation of V(<scp>iii</scp>) precursors into vanadium(<scp>ii</scp>) oxide nanowires
  作者：Olusola Ojelere、David Graf、Tim Ludwig、Nicholas Vogt、Axel Klein、Sanjay Mathur

  DOI：10.1039/c8dt00848e

  日期：——

  Vanadium(II) oxide nanostructures are promising materials for supercapacitors and electrocatalysis because of their excellent electrochemical properties and high surface area. In this study, new homoleptic vanadium(III) complexes with bi-dentate O,N-chelating heteroarylalkenol ligands (DmoxCHCOCF3, PyCHCOCF3 and PyNCOCF3) were synthesized and successfully transformed by reductive conversion into VO

  氧化钒（II）纳米结构具有出色的电化学性能和高表面积，是用于超级电容器和电催化的有前途的材料。在这项研究中，合成了具有双齿O，N-螯合杂芳基烯基烯配体（DmoxCH COCF 3，PyCH COCF 3和PyN COCF 3）的新均钒钒（III）配合物，并通过还原转化成功转化为VO纳米线。V（III通过单晶X射线衍射研究，循环伏安法，光谱学研究和DFT计算明确确定了复合物及其氧化还原行为。通过粉末X射线衍射和热重分析验证了向亚稳VO相的转变。透射电子显微镜和X射线光电子能谱数据分别证实了VO纳米结构的形貌和化学组成。