2-氯-4-氟三氟甲苯 | 94444-58-3

• 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-4-氟三氟甲苯
• 中文别名: 2-氯-4-氟-1-三氟甲苯
• 英文名称: 2-chloro-4-fluoro-1-(trifluoromethyl)benzene
• 英文别名: 2-chloro-4-fluorobenzotrifluoride
• CAS: 94444-58-3
• 化学式: C₇H₃ClF₄
• mdl: MFCD03412197
• 分子量: 198.547
• InChiKey: UHHZGIHGBLCIJM-UHFFFAOYSA-N

物化性质

• 熔点：
  -42°C
• 沸点：
  102-105°C
• 密度：
  2,9 g/cm3
• 闪点：
  50℃

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 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-4-fluoro-1-trifluoromethylbenzene
Synonyms: 2-Chloro-4-fluorobenzotrifluoride

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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-4-fluoro-1-trifluoromethylbenzene
CAS number: 94444-58-3

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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-4-氟三氟甲苯 在 四丁基氟化铵 、 sodium hydride 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 mineral oil 为溶剂， 反应 36.0h， 生成 3-氯-4-三氟甲基苯酚
  参考文献：
  名称：

  Chemical Compounds

  摘要：

  该发明涉及磺胺类衍生物，它们在医学上的应用，含有它们的组合物，用于它们的制备方法以及用于这些方法的中间体。更具体地，该发明涉及一种新的磺胺类Nav1.7抑制剂，其化学式为(I)：或其药用可接受的盐，其中Ar1、X、R1、R2、R3、R4和R5如描述中所定义。Nav1.7抑制剂在治疗各种疾病，特别是疼痛方面具有潜在的用途。

  公开号：

  US20120010207A1
• 作为产物：
  描述：

  2-氯-4-硝基三氟甲苯 在 potassium fluoride 、 四苯基溴化膦 作用下， 以 二甲基亚砜 为溶剂， 反应 5.0h， 以48%的产率得到2-氯-4-氟三氟甲苯
  参考文献：
  名称：

  Selective fluorodenitration of chloronitroaromatics

  摘要：

  Nucleophilic fluorination of chloronitrobenzenes shows a strong bias for fluorodenitration rather than halogen exchange.

  DOI：

  10.1016/s0022-1139(00)80394-2

文献信息

• [EN] ALPHA-D-GALACTOSIDE INHIBITORS OF GALECTINS<br/>[FR] INHIBITEURS ALPHA-D-GALACTOSIDE DE GALECTINES
  申请人：GALECTO BIOTECH AB

  公开号：WO2016120403A1

  公开（公告）日：2016-08-04

  The present invention relates to a compound of the general formula (1). wherein the pyranose ring is a-D-galactopyranose, A is selected from The compound of formula (1) is suitable for use in a method for treating a disorder relating to the binding of a galectin, such as galectin-3 to a ligand in a mammal, such as a human. Furthermore the present invention concerns compounds for use in a method of treatment of a disorder relating to the binding of a galectin, such as galectin-3 to a ligand in a mammal, such as a human.

  本发明涉及一般式（1）的化合物。其中吡喃糖环为α-D-半乳糖，A选自。该式（1）化合物适用于治疗与在哺乳动物，如人类中的一个配体结合相关的疾病的方法。此外，本发明涉及用于治疗与在哺乳动物，如人类中的一个配体结合相关的疾病的方法的化合物。
• [EN] SEMICARBAZIDE DERIVATIVES AS KINASE INHIBITORS<br/>[FR] DERIVES DE SEMI-CARBAZIDE COMME INHIBITEURS DE KINASE
  申请人：MERCK PATENT GMBH

  公开号：WO2005082853A1

  公开（公告）日：2005-09-09

  The present invention relates to semicarbazide derivatives of formula I, the use of the compounds of formula I as inhibitors of one or more kinases, the use of the compounds of formula I for the manufacture of a pharmaceutical composition and a method of treatment, comprising administering said pharmaceutical composition to a patient.

  本发明涉及公式I的半尿素衍生物，公式I化合物作为一种或多种激酶的抑制剂的用途，公式I化合物用于制备药物组合物以及包括向患者施用所述药物组合物的治疗方法。
• [EN] SUBSTITUTED ACIDS FOR THE TREATMENT OF RESPIRATORY DISEASES<br/>[FR] ACIDES SUBSTITUES POUR LE TRAITEMENT DE MALADIES RESPIRATOIRES
  申请人：ASTRAZENECA AB

  公开号：WO2006005909A1

  公开（公告）日：2006-01-19

  The invention relates to substituted acids of formula (I), where T,W,X,Y,Z,R1 and R2 as defined in the claims, as useful pharmaceutical compounds for treating asthma and rhinitis, pharmaceutical compositions containing them, and a processes for their preparation.

  该发明涉及公式（I）中T、W、X、Y、Z、R1和R2如权利要求中定义的取代酸，作为治疗哮喘和鼻炎的有用药物化合物，包含它们的药物组合物，以及它们的制备方法。
• Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease
  作者：Daniel W. Kneller、Hui Li、Stephanie Galanie、Gwyndalyn Phillips、Audrey Labbé、Kevin L. Weiss、Qiu Zhang、Mark A. Arnould、Austin Clyde、Heng Ma、Arvind Ramanathan、Colleen B. Jonsson、Martha S. Head、Leighton Coates、John M. Louis、Peter V. Bonnesen、Andrey Kovalevsky

  DOI：10.1021/acs.jmedchem.1c01475

  日期：2021.12.9

  acute respiratory syndrome coronavirus 2 (SARS-CoV-2) proteins is crucial to battle coronavirus disease 2019 (COVID-19). SARS-CoV-2 main protease (Mpro) is an established drug target for the design of protease inhibitors. We performed a structure–activity relationship (SAR) study of noncovalent compounds that bind in the enzyme’s substrate-binding subsites S1 and S2, revealing structural, electronic

  开发针对严重急性呼吸综合征冠状病毒 2 (SARS-CoV-2) 蛋白的小分子抗病毒药物对于对抗 2019 年冠状病毒病 (COVID-19) 至关重要。 SARS-CoV-2 主要蛋白酶 (M pro ) 是设计蛋白酶抑制剂的既定药物靶点。我们对与酶的底物结合亚位点 S1 和 S2 结合的非共价化合物进行了构效关系 (SAR) 研究，揭示了这些位点的结构、电子和静电决定因素。该研究以 M pro与 Mcule-5948770040（化合物1 ）复合的 X 射线/中子结构为指导，其中质子化状态直接可视化。采用虚拟现实辅助结构分析和小分子构建来生成1的类似物。体外酶抑制测定和室温 X 射线结构证明了化学修饰对 M pro抑制的影响，表明（1）维持抑制剂 P1 基团的正确几何形状对于保留与质子化的 His163 的氢键至关重要； (2)优选带正电荷的接头； (3) 亚位点 S2 更喜欢体积较小的适度电负性基团。
• Chemical Compounds
  申请人：Bell Andrew Simon

  公开号：US20120010207A1

  公开（公告）日：2012-01-12

  The invention relates to sulfonamide derivatives, to their use in medicine, to compositions containing them, to processes for their preparation and to intermediates used in such processes. More particularly the invention relates to a new sulfonamide Nav1.7 inhibitors of formula (I): or a pharmaceutically acceptable salt thereof, wherein Ar 1 , X, R 1 , R 2 , R 3 , R 4 and R 5 are as defined in the description. Nav 1.7 inhibitors are potentially useful in the treatment of a wide range of disorders, particularly pain.

  该发明涉及磺胺类衍生物，它们在医学上的应用，含有它们的组合物，用于它们的制备方法以及用于这些方法的中间体。更具体地，该发明涉及一种新的磺胺类Nav1.7抑制剂，其化学式为(I)：或其药用可接受的盐，其中Ar1、X、R1、R2、R3、R4和R5如描述中所定义。Nav1.7抑制剂在治疗各种疾病，特别是疼痛方面具有潜在的用途。