2,5-二氯-4-三氟甲基嘧啶 | 785777-98-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 2,5-二氯-4-三氟甲基嘧啶
• 英文名称: 2,5-dichloro-4-(trifluoromethyl)pyrimidine
• CAS: 785777-98-2
• 化学式: C₅HCl₂F₃N₂
• 分子量: 216.978
• InChiKey: TXXQDEGSBJJCSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H320,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,5-Dichloro-4-(trifluoromethyl)pyrimidine
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: 2,5-Dichloro-4-(trifluoromethyl)pyrimidine
CAS number: 785777-98-2

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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.
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: C5HCl2F3N2
Molecular weight: 217.0

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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
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：

  2,5-二氯-4-三氟甲基嘧啶 在 盐酸 、 bis-triphenylphosphine-palladium(II) chloride 、 titanium(IV) tetraethanolate 、 四氧化锇 、 caesium carbonate 、 N-甲基吗啉氧化物 、 1-丙基磷酸酐 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 37.5h， 生成 (S)-N-((5-chloro-4-(trifluoromethyl)pyrimidin-2-yl)(4-chlorophenyl)methyl)-2-oxoimidazolidine-4-carboxamide
  参考文献：
  名称：

  2-OXOIMIDAZOLIDINE-4-CARBOXAMIDES AS NAV1.8 INHIBITORS

  摘要：

  结构式（I）的新化合物及其药用盐是Nav1.8通道活性的抑制剂，可能在治疗、预防、管理、改善、控制和抑制由Nav1.8通道活性介导的疾病中有用。本发明的化合物可能在治疗、预防或管理疼痛障碍、咳嗽障碍、急性瘙痒障碍和慢性瘙痒障碍中有用。

  公开号：

  US20210403457A1
• 作为产物：
  描述：

  5-chloro-4-(trifluoromethyl)pyrimidin-2(1H)-one 在 三氯化磷 作用下， 反应 2.0h， 以81%的产率得到2,5-二氯-4-三氟甲基嘧啶
  参考文献：
  名称：

  溴化 4-（三氟甲基）嘧啶：方便获取多功能中间体

  摘要：

  在整篇论文中，错误的试剂名称“三溴化磷”和“三氯化磷”应替换为正确的名称“三溴化磷”(POBr3) 和“三氯化磷”(POCL3)。[on SciFinder (R)]

  DOI：

  10.1002/ejoc.200400209

文献信息

• [EN] INHIBITORS OF CYCLIN-DEPENDENT KINASES<br/>[FR] INHIBITEURS DE KINASES DÉPENDANTES DES CYCLINES
  申请人：KINNATE BIOPHARMA INC

  公开号：WO2020006497A1

  公开（公告）日：2020-01-02

  Provided herein are inhibitors of cyclin-dependent kinases (CDKs), pharmaceutical compositions comprising said compounds, and methods for using said compounds for the treatment of diseases.

  本文提供了抑制细胞周期依赖性激酶（CDKs）的抑制剂，包括所述化合物的药物组合物，以及使用这些化合物治疗疾病的方法。
• Minisci alkylations of electron-deficient pyrimidines with alkyl carboxylic acids
  作者：Daniel G.M. Shore、Kimberly A. Wasik、Joseph P. Lyssikatos、Anthony A. Estrada

  DOI：10.1016/j.tetlet.2015.04.123

  日期：2015.7

  A practical method for the Minisci reaction of electron-deficient pyrimidines with carboxylic acids is described. The one-step protocol allows for the alkylation of halo- and trifluoromethyl pyrimidines with a variety of readily available alkyl and (hetero)cycloalkyl carboxylic acids. These conditions permitted the facile synthesis of substituted pyrimidines, which are poised for further elaboration

  描述了用于缺电子的嘧啶与羧酸的Minisci反应的实用方法。一步方案允许卤代和三氟甲基嘧啶与各种容易获得的烷基和（杂）环烷基羧酸进行烷基化。这些条件允许容易地合成取代的嘧啶，其准备通过发散的方式进一步加工。
• [EN] HERBICIDALLY ACTIVE PYRIDYL-/PYRIMIDYL-PYRIMIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRIDYLE-/PYRIMIDYLE-PYRIMIDINE À ACTIVITÉ HERBICIDE
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2019057720A1

  公开（公告）日：2019-03-28

  The present invention relates to herbicidally active pyridyl-/pyrimidyl-pyridine derivatives, as well as to processes and intermediates used for the preparation of such derivatives. The invention further extends to herbicidal compositions comprising such derivatives, as well as to the use of such compounds and compositions in controlling undesirable plant growth: in particular the use in controlling weeds, in crops of useful plants.

  本发明涉及具有除草活性的吡啶基/嘧啶基-吡啶衍生物，以及用于制备这种衍生物的过程和中间体。该发明进一步涉及包含这种衍生物的除草剂组合物，以及在控制不良植物生长方面使用这些化合物和组合物，特别是在有用植物作物中控制杂草的使用。
• [EN] HERBICIDALLY ACTIVE PYRIDYL-/PYRIMIDYL-PYRIMIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRIDYLE-/ PYRIMIDYLE-PYRIMIDINE HERBICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2019057721A1

  公开（公告）日：2019-03-28

  The present invention relates to herbicidally active pyridyl-/pyrimidyl-pyrimidine derivatives. The invention further provides processes and intermediates used for the preparation of such derivatives. The invention further extends to herbicidal compositions comprising such derivatives, as well as to the use of such compounds and compositions in controlling undesirable plant growth: in particular the use in controlling weeds, in crops of useful plants.

  本发明涉及除草活性吡啶基/嘧啶基-嘧啶衍生物。该发明还提供了用于制备这类衍生物的工艺和中间体。该发明还涉及包含这类衍生物的除草剂组合物，以及在控制不良植物生长方面使用这些化合物和组合物，特别是在作物中控制杂草的使用。
• [EN] PYRIMIDIN-4-CARBAMATE OR UREA DERIVATIVES AS HERBICIDES<br/>[FR] DÉRIVÉS DE PYRIMIDIN-4-CARBAMATE OU D'URÉE UTILISÉS EN TANT QU'HERBICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2019057722A1

  公开（公告）日：2019-03-28

  The present invention relates to herbicidally active pyridyl-/pyrimidyl-pyrimidine derivatives, as well as to processes and intermediates used for the preparation of such derivatives. The invention further extends to herbicidal compositions comprising such derivatives, as well as to the use of such compounds and compositions in controlling undesirable plant growth: in particular the use in controlling weeds, in crops of useful plants.

  本发明涉及具有除草活性的吡啶基/嘧啶基嘧啶衍生物，以及用于制备这类衍生物的过程和中间体。该发明还涉及包含这类衍生物的除草组合物，以及在控制不良植物生长方面使用这些化合物和组合物，特别是在控制杂草在有用植物作物中的使用。