2-三氟甲基-4-氯吡啶 | 131748-14-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 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
• 中文名称: 2-三氟甲基-4-氯吡啶
• 中文别名: 4-氯-2-三氟甲基吡啶
• 英文名称: 4-chloro-2-trifluoromethylpyridine
• 英文别名: 2-trifluoromethyl-4-chloropyridine；4-Chloro-2-(Trifluoromethyl)pyridine
• CAS: 131748-14-6
• 化学式: C₆H₃ClF₃N
• mdl: MFCD07368047
• 分子量: 181.545
• InChiKey: FZINIBTZNSPWQR-UHFFFAOYSA-N

物化性质

• 沸点：
  137.4±35.0 °C(Predicted)
• 密度：
  1.417

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险等级：
  6.1
• 危险品标志：
  Xi
• 安全说明：
  S26,S45
• 危险类别码：
  R25,R36
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Chloro-2-(trifluoromethyl)pyridine
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H319: Causes serious eye irritation
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
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: 4-Chloro-2-(trifluoromethyl)pyridine
CAS number: 131748-14-6

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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
This product should be handled only by, or under the close supervision of, those properly qualified
Handling:
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
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H3ClF3N
Molecular weight: 181.5

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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 chloride, 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
UN Number: UN2811 Class: 6.1 Packing group: III
Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (4-Chloro-2-(trifluoromethyl)pyridine)

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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：

  2-三氟甲基-4-氯吡啶 在 4,4'-二甲基-2,2'-联吡啶 、 nickel diacetate 、 溴化铵 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 以83 %的产率得到2-三氟甲基-4-氨基吡啶
  参考文献：
  名称：

  Ni 催化芳基卤化物与铵盐偶联光化学合成苯胺

  摘要：

  简单、高效和经济地合成苯胺仍然是合成化学中的一个重要挑战。在这项研究中，Ni(OAc) 2 -联吡啶络合物表明在光的直接激发下很容易催化芳基卤化物与铵盐的胺化反应，从而使多种芳基氯和溴转化为相应的伯（杂) 在没有外部光敏剂的情况下的芳基胺。药物分子的后期修饰和伯芳基胺的15 N-标记也通过许多示例进行了演示。光诱导产生 Ni(I)-联吡啶物种被认为是反应中的关键步骤，使 Ni(I)/Ni(III) 循环能够进行催化转换。

  DOI：

  10.1021/acscatal.2c04959
• 作为产物：
  描述：

  2-三氟甲基-4-羟基吡啶 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 环己烷 为溶剂， 反应 3.08h， 以7.31 g的产率得到2-三氟甲基-4-氯吡啶
  参考文献：
  名称：

  [EN] PESTICIDALLY ACTIVE HETEROCYCLIC DERIVATIVES WITH SULFUR CONTAINING SUBSTITUENTS
  [FR] DÉRIVÉS HÉTÉROCYCLIQUES À ACTIVITÉ PESTICIDE COMPORTANT DES SUBSTITUANTS CONTENANT DU SOUFRE

  摘要：

  公式（I）的化合物，其中取代基如权利要求1所定义，并且这些化合物的农药可接受的盐，立体异构体，对映异构体，互变异构体和N-氧化物，可以用作杀虫剂，并且可以按照已知方法制备。

  公开号：

  WO2018099812A1
• 作为试剂：
  描述：

  methyl 2-((phenylsulfonyl)methyl)acrylate 在 二氯化双(三环己基膦)镍(II) 、 lithium hydroxide monohydrate 、 [Ir(dF(CF₃)ppy)₂(dtbbpy)](PF₆) 、 2-三氟甲基-4-氯吡啶 、 4,4'-二叔丁基-2,2'-二吡啶 作用下， 以 氯苯 、 甲苯 为溶剂， 以23 %的产率得到methyl 2-methylene-4-phenylbutanoate
  参考文献：
  名称：

  光氧化还原/镍催化内部炔烃双功能化定点和立体选择性合成烯基氯

  摘要：

  在此，我们报告了一种氧化还原中性和原子经济方案，通过光氧化还原和镍催化从未活化的内部炔烃和丰富的有机氯化物中合成有价值的烯基氯。该协议能够通过氯光消除引发的顺序氢氯化/远程 C-H 功能化，将有机氯化物定点和立体选择性地加成到炔烃中。该协议与广泛的医学相关的杂芳基、芳基、酸和烷基氯兼容，可有效生产 γ 功能化的烯基氯，表现出出色的区域选择性和立体选择性。还介绍了产品的后期修改和合成操作以及初步的机理研究。

  DOI：

  10.1021/jacs.3c02748

文献信息

• [EN] PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE<br/>[FR] COMPOSÉS DE PYRIMIDINE, COMPOSITIONS ET PROCÉDÉS D'UTILISATION
  申请人：GENENTECH INC

  公开号：WO2010014939A1

  公开（公告）日：2010-02-04

  Disclosed are compounds of Formula I, including steroisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, that are useful in modulating PIKK related kinase signaling, e.g., mTOR, and for the treatment of diseases (e.g., cancer) that are mediated at least in part by the dysregulation of the PIKK signaling pathway (e.g., mTOR).

  揭示了公式I的化合物，包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和其药学上可接受的盐，这些化合物在调节PIKK相关激酶信号传导方面很有用，例如mTOR，并用于治疗至少部分由PIKK信号传导途径失调引起的疾病（例如癌症）。
• [EN] COMPOUNDS USEFUL AS CSF1 MODULATORS<br/>[FR] COMPOSÉS UTILES EN TANT QUE MODULATEURS DU FACTEUR 1 DE STIMULATION DE COLONIES
  申请人：REDX PHARMA PLC

  公开号：WO2016051193A1

  公开（公告）日：2016-04-07

  This invention relates to novel compounds and to pharmaceutical compositions comprising the novel compounds. More specifically, the invention relates to compounds useful as Colony Stimulating Factor 1 Receptor (cFMS) modulators (e.g. cFMS inhibitors). This invention also relates to processes for preparing the compounds, uses of the compounds in treatment and methods of treatment employing the compounds. Specifically, the invention relates to the use of the compounds for the treatment of cancer and autoimmune diseases.

  这项发明涉及新颖化合物以及包含这些新颖化合物的药物组合物。更具体地，该发明涉及用作集落刺激因子1受体（cFMS）调节剂（例如cFMS抑制剂）的化合物。这项发明还涉及制备这些化合物的方法，这些化合物在治疗中的用途以及利用这些化合物进行治疗的方法。具体而言，该发明涉及利用这些化合物治疗癌症和自身免疫性疾病。
• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20150259357A1

  公开（公告）日：2015-09-17

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , R 2 , R 3 , R 3 ′, L, W, and V are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention

  本发明涉及式（I）的化合物，或其形式，其中环A，R1，R2，R3，R3'，L，W和V如本文所定义，可用作FLAP调节剂。该发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也属于本发明的范围。
• BENZIMIDAZOLE-2-PIPERAZINE HETEROCYCLIC COMPOUND, PHARMACEUTICAL COMPOSITION CONTAINING THE SAME, PREPARATION METHOD AND USE THEREOF
  申请人：SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD

  公开号：US20160159776A1

  公开（公告）日：2016-06-09

  The present invention relates to a class of benzimidazole-2-piperazine heterocyclic derivatives, a preparation method and medical use thereof. Specifically, the present invention relates to a new benzimidazole-2-piperazine heterocyclic derivative of general Formula (I), a preparation method, a pharmaceutical composition containing the same, and use thereof as a therapeutic agent and especially as a poly(ADP-ribose)polymerase (PARP) inhibitor.

  本发明涉及一类苯并咪唑-2-哌嗪杂环衍生物、其制备方法及其医疗用途。具体而言，本发明涉及一种通式（I）的新苯并咪唑-2-哌嗪杂环衍生物、其制备方法、含有该衍生物的药物组合物，以及作为治疗剂特别是作为聚（ADP-核糖）聚合酶（PARP）抑制剂的用途。
• Heterocyclic Compound
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20180155333A1

  公开（公告）日：2018-06-07

  The present invention provide a compound having an orexin receptor antagonistic activity, which is expected to be useful as medicaments such as agents for the prophylaxis or treatment of sleep disorder, depression, anxiety disorder, panic disorder, schizophrenia, drug dependence, Alzheimer's disease and the like. The present invention relates to a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有促醒素受体拮抗活性的化合物，预计可用作药物，如预防或治疗睡眠障碍、抑郁症、焦虑症、恐慌症、精神分裂症、药物依赖、阿尔茨海默病等的药剂。 本发明涉及由以下式（I）表示的化合物： 其中每个符号如规范中定义，或其盐。