2-氯-5-氟三氟甲苯 | 89634-75-3

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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-氯-5-氟三氟甲苯
• 英文名称: 1-chloro-4-fluoro-2-(trifluoromethyl)benzene
• 英文别名: 2-chloro-5-fluorobenzotrifluoride
• CAS: 89634-75-3
• 化学式: C₇H₃ClF₄
• 分子量: 198.547
• InChiKey: CBMMVERXHJUMCM-UHFFFAOYSA-N

物化性质

• 沸点：
  152.1±35.0℃ (760 Torr)
• 密度：
  1.427±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  50.8±19.4℃

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-5-fluorobenzotrifluoride
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-Chloro-5-fluorobenzotrifluoride
CAS number: 89634-75-3

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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: C7H3ClF4
Molecular weight: 198.5

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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, 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-氯-5-氟三氟甲苯 在 2,2,6,6-四甲基哌啶 、 正丁基锂 、 氯化亚砜 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 生成 5-chloro-2-fluoro-4-(trifluoromethyl)benzoyl chloride
  参考文献：
  名称：

  EP3907218

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氯-5-氨基三氟甲苯 在 盐酸 、 tetrafluoroboric acid 、 sodium nitrite 作用下， 以 水 、 乙酸乙酯 为溶剂， 生成 2-氯-5-氟三氟甲苯
  参考文献：
  名称：

  Antihypertensive 2-phenyl Hantzsch dihydropyridines

  摘要：

  描述了具有以下结构的化合物，其中R.sub.1代表苯并呋單、吡啶基或苯基，所述吡啶基或苯基被卤素、硝基、-CN、-OR.sub.9、-S(O).sub.p R.sub.9、或烷基C1到6中的一个或多个基团取代，p为0、1或2，R.sub.2和R.sub.3，可以相同也可以不同，各自代表氢；烷基C1到6，可以被卤素、氰基、-XR.sub.4、-NR.sub.5 R.sub.6或苯基中的一个或多个基团取代；环烷基C3到8，可以被烷基C1到6取代；含氧或氮的4、5或6元杂环，可以被烷基C1到6取代，而烷基又可以被一个或多个苯基取代；R.sub.5和R.sub.6，可以相同也可以不同，各自代表烷基C1到6，可以被苯基取代，Y和Z一起形成键，此外，当R.sub.8是电子抽提基团时，Y可以是氢，Z可以是羟基，R.sub.7和R.sub.8中的一个代表烷基C1到6，另一个代表苯基，或者R.sub.7和R.sub.8可以相同也可以不同，各自代表苯基，可以被烷基C1到6、卤素、烷氧基C1到6或硝基中的一个或多个基团取代；氨基；被卤素取代的烷基C1到6；-CN；-CH.sub.2 OH；-CHO或-CH(OR.sub.9).sub.2，X为O或S，R.sub.4为烷基C1到6或苯基，R.sub.9为烷基C1到6，具有一定的规定。还描述了制备这些化合物的过程，以及它们的配方和用途作为治疗高血压、心绞痛或充血性心力衰竭的药物。

  公开号：

  US04607041A1

文献信息

• A novel, base-induced fragmentation of hantzsch-type 4-aryl-1,4-dihydropyridines
  作者：Thomas McInally、Alan C. Tinker

  DOI：10.1039/p19880001837

  日期：——

  Hantzsch-type 1,4-dihydropyridine derivatives substituted with highly electron-deficient aryl groups in the 4-position, on treatment with a variety of basic reagents in non-hydroxylic solvents, undergo an unexpected and ready scission of the inter-ring bond to give the corresponding 4-unsubstituted pyridine and an arene derived from the original 4-substituent. The scope of the reaction has been investigated

  在非羟基溶剂中用多种碱性试剂处理后，在4位上被高度缺电子的芳基取代的Hantzsch型1,4-二氢吡啶衍生物经历了意想不到的即刻断裂的环间键得到相应的4-未取代的吡啶和衍生自原始4-取代基的芳烃。已经研究了反应的范围并讨论了可能的机理。
• [EN] PROCESS FOR THE PREPARATION OF PHENYL KETONES<br/>[FR] PROCÉDÉ DE PRÉPARATION DE PHÉNYLCÉTONES
  申请人：ARXADA AG

  公开号：WO2022038098A1

  公开（公告）日：2022-02-24

  The present invention relates to a process for the preparation of phenyl ketones and the preparation of phenoxyphenyl derivatives.

  本发明涉及制备苯基酮和苯氧基苯基衍生物的过程。
• Calcium antagonist 2-fluoroalkyl-1,4-dihydropyridines
  申请人：Fisons plc

  公开号：US04686217A1

  公开（公告）日：1987-08-11

  There are described compounds of formula I, ##STR1## in which R.sub.1 represents benzofurazanyl, pyridyl or phenyl, the pyridyl or phenyl being substituted, --COOR.sub.2 and --COOR.sub.3 are various ester groups, one of R.sub.7 and R.sub.8 represents alkyl Cl to 6 and the other represents --CONR.sub.10 R.sub.11 ; --CSNH.sub.2 ; --C(.dbd.NH)SR.sub.9 ; --S(O).sub.m R.sub.9 ; phenyl optionally substituted by one or more of alkyl Cl to 6, halogen, alkoxy Cl to 6 or nitro; alkyl Cl to 6 substituted by halogen; or furanyl; m is 0 or 1 R.sub.9 is alkyl Cl to 6, and R.sub.10 and R.sub.11 each independently represent hydrogen or alkyl Cl to 6, or together with the nitrogen atom to which they are attached form a 5 or 6 membered heterocyclic ring. There are also described processes for making the compounds, and pharmaceutical, e.g. calcium antagonist, formulations containing them.

  描述了一系列化合物的化学式I，其中R.sub.1代表苯并呋喃基、吡啶基或苯基，吡啶基或苯基被取代，--COOR.sub.2和--COOR.sub.3是不同的酯基，R.sub.7和R.sub.8中的一个代表烷基Cl至6，另一个代表--CONR.sub.10 R.sub.11；--CSNH.sub.2；--C(.dbd.NH)SR.sub.9；--S(O).sub.mR.sub.9；苯基选择性地被取代为1个或多个烷基Cl至6、卤素、烷氧基Cl至6或硝基；被卤素取代的烷基Cl至6；或呋喃基；m为0或1，R.sub.9为烷基Cl至6，R.sub.10和R.sub.11各自独立地表示氢或烷基Cl至6，或者与它们所附着的氮原子一起形成5或6元杂环环。还描述了制备这些化合物的过程以及包含它们的制药配方，例如钙拮抗剂。
• ARYL- AND HETEROARYL-SUBSTITUTED BENZENE DERIVATIVES AS MODULATORS OF PI3-KINASE SIGNALLING PATHWAYS
  申请人：Neuropore Therapies, Inc.

  公开号：US20150197513A1

  公开（公告）日：2015-07-16

  The present disclosure relates to certain aryl- or heteroaryl-substituted benzene derivatives, pharmaceutical compositions containing them, and methods of using them, including methods for modulating autophagy or preventing, reversing, slowing or inhibiting the PI3K-AKT-MTOR pathway, and methods of treating diseases that are associated with autophagy or the PI3K-AKT-MTOR pathway.

  本公开涉及某些含芳基或杂芳基取代的苯衍生物、含有它们的制药组合物以及使用它们的方法，包括调节自噬或预防、逆转、减缓或抑制PI3K-AKT-MTOR途径的方法，以及治疗与自噬或PI3K-AKT-MTOR途径相关的疾病的方法。
• 一种基于微通道反应技术快速制备5-氯-2-氟-4-(三氟甲基)苯甲酸的方法
  申请人：都创（上海）医药开发有限公司

  公开号：CN113277942A

  公开（公告）日：2021-08-20

  本发明公开了一种基于微通道反应技术快速制备5‑氯‑2‑氟‑4‑(三氟甲基)苯甲酸的方法，包括格氏交换反应和亲核加成反应，格氏交换反应：将2‑氯‑5‑氟三氟甲苯溶液和2,2,6,6‑四甲基哌啶氯化镁氯化锂试剂按一定当量比例泵入第一段微通道反应器中，在一定温度下进行格氏交换反应，反应一定时间生成卤代苯基镁活性中间体；亲核加成反应：格氏交换反应中得到的卤代苯基镁活性中间体通入第二段微通道反应器中，与一定当量比例的CO2气体混合，在一定温度下反应一定时间生成羧酸镁盐，产物经酸化后得到产品5‑氯‑2‑氟‑4‑(三氟甲基)苯甲酸。本发明通过应用微通道反应技术，提供了一种更加安全、高效、操作简便、成本低廉的合成方法，使包含格氏试剂的气液反应在可控的连续化条件下获得高转化率产品5‑氯‑2‑氟‑4‑(三氟甲基)苯甲酸。