4-丙氧基-2-(三氟甲基)苯硼酸 | 1186482-51-8

• 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: 4-丙氧基-2-(三氟甲基)苯硼酸
• 中文别名: 4-丙氧基-2-(三氟甲基)苯基硼酸
• 英文名称: (4-propoxy-2-(trifluoromethyl)phenyl)boronic acid
• 英文别名: 4-propoxy-2-trifluoromethylbenzeneboronic acid；[4-(propyloxy)-2-(trifluoromethyl)phenyl]boronic acid；[4-propoxy-2-(trifluoromethyl)phenyl]boronic acid
• CAS: 1186482-51-8
• 化学式: C₁₀H₁₂BF₃O₃
• 分子量: 248.01
• InChiKey: VLCNWPKMMHEGHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.17
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 海关编码：
  2931900090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Propoxy-2-(trifluoromethyl)phenylboronic acid
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: 4-Propoxy-2-(trifluoromethyl)phenylboronic acid
CAS number: 1186482-51-8

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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: C10H12BF3O3
Molecular weight: 248.0

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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, 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：

  4-丙氧基-2-(三氟甲基)苯硼酸 在 四(三苯基膦)钯 potassium phosphate 、 氯化亚砜 、 水 、 silver benzoate 、 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醚 、 水 为溶剂， 反应 3.0h， 生成 methyl {2-[4-(propyloxy)-2-(trifluoromethyl)phenyl]-5-pyrimidinyl}acetate
  参考文献：
  名称：

  Imidazopyridazine Compounds for Treating Viral Infections

  摘要：

  揭示了化合物和Formula (I)的组成，其药用可接受的盐和溶剂，以及它们的制备和用于治疗至少部分由黄病毒科病毒介导的病毒感染的用途。

  公开号：

  US20110052534A1
• 作为产物：
  描述：

  正丁基锂 、 1-溴-4-丙氧基-2-(三氟甲基)苯 、 硼酸三异丙酯 在 Acetone cardice 、 盐酸 、 乙醚 、 氢氧化钾 、 Brine 、 Sodium sulfate-III 作用下， 以 乙醚 为溶剂， 反应 3.25h， 以to give the product as a white solid (yield 16 g)的产率得到4-丙氧基-2-(三氟甲基)苯硼酸
  参考文献：
  名称：

  ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE

  摘要：

  本发明涉及公式（I）的化合物和组合物，其药学上可接受的盐和溶剂化物，以及其制备和用于治疗由Flaviviridae病毒家族中的病毒至少部分介导的病毒感染的用途。

  公开号：

  US20090226398A1

文献信息

• ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE
  申请人：Leivers Martin Robert

  公开号：US20090226398A1

  公开（公告）日：2009-09-10

  Disclosed are compounds and compositions of Formula (I), pharmaceutically acceptable salts and solvates thereof, and their preparation and uses for treating viral infections mediated at least in part by a virus in the Flaviviridae family of viruses.

  披露了公式(I)的化合物和组合物、药物可接受的盐和溶剂化物，以及它们的制备和使用，用于治疗至少部分由黄病毒科病毒家族中的病毒介导的病毒感染。
• Imidazopyridazine Hepatitis C Virus Polymerase Inhibitors. Structure–Activity Relationship Studies and the Discovery of a Novel, Traceless Prodrug Mechanism
  作者：Martin Leivers、John F. Miller、Stephanie A. Chan、Ryan Lauchli、Sebastian Liehr、Wenyan Mo、Tony Ton、Elizabeth M. Turner、Michael Youngman、J. Greg Falls、Susan Long、Amanda Mathis、Jill Walker

  DOI：10.1021/jm401337x

  日期：2014.3.13

  By reducing the basicity of the core heterocycle in a series of HCV NS5B inhibitors, the hERG liability was reduced. The SAR was then systematically explored in order to increase solubility and enable dose escalation while retaining potency. During this exploration, a facile decarboxylation was noted and was exploited as a novel prodnig mechanism. The synthesis and characterization of these prodrugs and their utilization in chronic toxicity studies are presented.
• Imidazopyridazine Compounds for Treating Viral Infections
  申请人：Leivers Martin

  公开号：US20110052534A1

  公开（公告）日：2011-03-03

  Disclosed are compounds and compositions of Formula (I), pharmaceutically acceptable salts and solvates thereof, and their preparation and uses for treating viral infections mediated at least in part by a virus in the Flaviviridae family of viruses:

  揭示了化合物和Formula (I)的组成，其药用可接受的盐和溶剂，以及它们的制备和用于治疗至少部分由黄病毒科病毒介导的病毒感染的用途。