2-氯-5-三氟甲氧基苯硼酸 | 1022922-16-2

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-氯-5-三氟甲氧基苯硼酸
• 英文名称: [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid
• 英文别名: 2-Chloro-5-(trifluoromethoxy)phenylboronic acid
• CAS: 1022922-16-2
• 化学式: C₇H₅BClF₃O₃
• mdl: MFCD06656267
• 分子量: 240.374
• InChiKey: BAEHYECKXGVYKR-UHFFFAOYSA-N

物化性质

• 沸点：
  303.9±52.0 °C(Predicted)
• 密度：
  1.53±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.84
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R25
• 危险品运输编号：
  UN 2811 6.1 / PGIII
• 海关编码：
  2931900090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Chloro-5-(trifluoromethoxy)phenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-Chloro-5-(trifluoromethoxy)phenylboronic acid
Ingredient name:
CAS number: 1022922-16-2

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H5BClF3O3
Molecular weight: 240.4

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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-5-三氟甲氧基苯硼酸 在 nickel(II) iodide 、 tris-(dibenzylideneacetone)dipalladium(0) 、 (1R,2R)-(-)-2-氨基环己醇 、 potassium acetate 、 sodium hexamethyldisilazane 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 1,4-二氧六环 、 异丙醇 为溶剂， 反应 16.84h， 生成 4,4,5,5-Tetramethyl-2-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
  参考文献：
  名称：

  [EN] COMPOUNDS AND THEIR METHODS OF USE
  [FR] COMPOSÉS ET PROCÉDÉS D'UTILISATION DESDITS COMPOSÉS

  摘要：

  本发明部分涉及融合的杂环化合物和组合物，用于预防和/或治疗与电压门控钠离子通道异常功能相关的疾病或症状，例如异常的晚期/持续性钠电流。本文还提供了治疗与钠离子通道异常功能相关的疾病或症状，包括德拉维特综合征或癫痫的方法。

  公开号：

  WO2018098499A1
• 作为产物：
  描述：

  对氯三氟甲氧基苯 在 乙二胺四乙酸 、 仲丁基锂 、 氟-二甲氧基硼烷 、 sodium hydroxide 、 水 作用下， 以 四氢呋喃 、 环己烷 为溶剂， 反应 3.0h， 生成 [5-氯-2-(三氟甲氧基)苯基]硼酸 、 2-氯-5-三氟甲氧基苯硼酸
  参考文献：
  名称：

  WO2008/135830

  摘要：

  公开号：

文献信息

• Direct Monofluoromethylthiolation with <i>S</i> -(Fluoromethyl) Benzenesulfonothioate
  作者：Qunchao Zhao、Long Lu、Qilong Shen

  DOI：10.1002/anie.201705633

  日期：2017.9.11

  An electrophilic shelf‐stable monofluoromethylthiolating reagent S‐(fluoromethyl) benezenesulfonothioate (1) was developed. In the presence of a copper catalyst, reagent 1 coupled with a variety of aryl boronic acids to give the corresponding monofluoromethylthiolated arenes in high yields. In addition, addition of reagent 1 to alkyl alkenes in the presence of a silver catalyst gave alkyl monofluoromethylthioethers

  开发了一种亲电性稳定的单氟甲基硫醇化试剂S-（氟甲基）苯磺酸氮磺磺酸盐（1）。在铜催化剂的存在下，试剂1与多种芳基硼酸偶联，以高收率得到相应的单氟甲基硫醇化的芳烃。另外，在银催化剂的存在下将试剂1添加到烷基烯烃中以高收率得到烷基单氟甲基硫醚。
• Discovery of benzofuran propanoic acid GPR120 agonists: From uHTS hit to mechanism-based pharmacodynamic effects
  作者：Matthew Lombardo、Kate Bender、Clare London、Michael A. Plotkin、Melissa Kirkland、Joel Mane、Michele Pachanski、Wayne Geissler、John Cummings、Bahanu Habulihaz、Taro E. Akiyama、Jerry Di Salvo、Maria Madeira、Joanna Pols、Mary Ann Powles、Michael F. Finley、Eric Johnson、Thomas Roussel、Victor N. Uebele、Alejandro Crespo、Dennis Leung、Candice Alleyne、Dorina Trusca、Ying Lei、Andrew D. Howard、Feroze Ujjainwalla、James R. Tata、Christopher J. Sinz

  DOI：10.1016/j.bmcl.2016.10.054

  日期：2016.12

  mouse oral glucose tolerance test (oGTT). Further optimization gave rise to the benzofuran propanoic acid series (exemplified by compound 37), which demonstrated acute mechanism-based pharmacodynamic effects. The combination of in vivo efficacy and attractive rodent pharmacodynamic profiles suggests compounds generated from this series may afford attractive candidates for the treatment of Type 2 diabetes

  据报道，将芳氧基丁酸超高通量筛选（uHTS）转化为有效和选择性的G蛋白偶联受体120（GPR120）激动剂系列。uHTS hit 1表现出优于相关脂肪酸受体GPR40的出色的啮齿动物药代动力学特性和选择性，但仅具有中等的GPR120效力。优化“左手”芳基可得到化合物6，该化合物在小鼠口服葡萄糖耐量试验（oGTT）中显示出基于GPR120机制的药效作用。进一步优化产生了苯并呋喃丙酸系列（以化合物37为例），证明了其具有基于急性机理的药效学作用。
• [EN] BICYCLIC COMPOUNDS USEFUL AS GPR120 MODULATORS<br/>[FR] COMPOSÉS BICYCLIQUES UTILES EN TANT QUE MODULATEURS DU GPR120
  申请人：NUMERATE INC

  公开号：WO2018049328A1

  公开（公告）日：2018-03-15

  Provided herein are compounds, compositions including them, and methods of modulating GPR120 activity and treating diseases mediated by GPR120 by administering such compounds and compositions.

  本文提供了化合物、包括它们的组合物，以及通过给予这些化合物和组合物来调节GPR120活性和治疗由GPR120介导的疾病的方法。
• BENZOIC ACID DERIVATIVES
  申请人：Gillespie Paul

  公开号：US20130079346A1

  公开（公告）日：2013-03-28

  There are disclosed are compounds of the formula: wherein R1 and R2 are as disclosed herein, which are eIF4E inhibitors useful in the treatment of cancers. Also disclosed are compositions comprising the compounds, as well as methods of treating cancer using the compounds.

  公开了以下式子的化合物：其中R1和R2如本文所述，这些化合物是治疗癌症的eIF4E抑制剂。还公开了包含这些化合物的组合物，以及使用这些化合物治疗癌症的方法。
• Benzoic acid derivatives
  申请人：Gillespie Paul

  公开号：US09073881B2

  公开（公告）日：2015-07-07

  There are disclosed are compounds of the formula: wherein R1 and R2 are as disclosed herein, which are eIF4E inhibitors useful in the treatment of cancers. Also disclosed are compositions comprising the compounds, as well as methods of treating cancer using the compounds.

  公开了以下式子的化合物：其中R1和R2如此处所述，这些化合物是治疗癌症的eIF4E抑制剂。此外，还公开了包含这些化合物的组合物，以及使用这些化合物治疗癌症的方法。