3-(2,2,2-三氟乙氧基)苯硼酸 | 850593-08-7

• 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: 3-(2,2,2-三氟乙氧基)苯硼酸
• 中文别名: 3-(2,2,2-三氟乙氧基)苯基硼酸
• 英文名称: (3-(2,2,2-trifluoroethoxy)phenyl)boronic acid
• 英文别名: 3-(2,2,2-Trifluoroethoxy)phenylboronic acid；[3-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• CAS: 850593-08-7
• 化学式: C₈H₈BF₃O₃
• 分子量: 219.956
• InChiKey: SZLRKQKOUYNFDB-UHFFFAOYSA-N

物化性质

• 熔点：
  126-129℃
• 沸点：
  306.9±52.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.31
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 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
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-(2,2,2-Trifluoroethoxy)phenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H317: May cause an allergic skin reaction
H319: Causes serious eye irritation
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-(2,2,2-Trifluoroethoxy)phenylboronic acid
CAS number: 850593-08-7

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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
This product should be handled only by, or under the close supervision of, those properly qualified
Handling:
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H8BF3O3
Molecular weight: 220.0

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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：

  3-(2,2,2-三氟乙氧基)苯硼酸 生成 6-(4-(piperazin-1-yl)phenyl)-3-(3-(2,2,2-trifluoroethoxy)phenyl)furo[3,2-b]pyridine
  参考文献：
  名称：

  SUBSTITUTED FUROPYRIDINES FOR THERAPEUTIC USE

  摘要：

  本发明涉及具有式I结构式的环状吡啶衍生物，用于治疗FLT3相关性疾病、DDR相关性疾病和MAP4K相关性疾病。

  公开号：

  EP4353727A1

文献信息

• [EN] HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE<br/>[FR] DÉRIVÉS D'HYDROXY FORMAMIDE ET LEUR UTILISATION
  申请人：GLAXOSMITHKLINE IP NO 2 LTD

  公开号：WO2015104684A1

  公开（公告）日：2015-07-16

  Disclosed are compounds having the formula (I): wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

  揭示了具有以下化学式（I）的化合物：其中R1、R2和R3如本文所定义，并且制备和使用这些化合物的方法，包括用作BMP1、TLL1和/或TLL2的抑制剂以及用于治疗与BMP1、TLL1和/或TLL2活性相关的疾病。
• HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED

  公开号：US20160340328A1

  公开（公告）日：2016-11-24

  Disclosed are compounds having the formula: wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

  揭示了具有以下公式的化合物：其中R1、R2和R3如本文所定义，并且制备和使用这些化合物的方法，包括用作BMP1、TLL1和/或TLL2的抑制剂以及用于治疗与BMP1、TLL1和/或TLL2活性相关的疾病。
• [EN] SUBSTITUTED DIHYDROISOQUINOLINONE AND ISOQUINOLINEDIONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS<br/>[FR] DÉRIVÉS SUBSTITUÉS DE LA DIHYDROISOQUINOLINONE ET DE L'ISOQUINOLINÉDIONE CONSTITUANT DES BLOQUANTS DE CANAL DE CALCIUM
  申请人：MERCK & CO INC

  公开号：WO2010017048A1

  公开（公告）日：2010-02-11

  A series of disubstituted dihydroisoquinolinone and isoquinolinedione derivatives represented by Formula I, or pharmaceutically acceptable salts thereof are presented. Pharmaceutical compositions comprise an effective amount of the instant compounds, either alone, or in combination with one or more other therapeutically active compounds, and a pharmaceutically acceptable carrier. Methods of treating conditions associated with, or caused by, calcium channel activity, including, for example, acute pain, chronic pain, visceral pain, inflammatory pain, neuropathic pain, urinary incontinence, itchiness, allergic dermatitis, epilepsy, diabetic neuropathy, irritable bowel syndrome, depression, anxiety, multiple sclerosis, sleep disorder, bipolar disorder and stroke, comprise administering an effective amount of the present compounds, either alone, or in combination with one or more other therapeutically active compounds.

  本文介绍了一系列由公式I所代表的二取代二氢异喹啉酮和异喹啉二酮衍生物，或其药学上可接受的盐。制药组合物包括有效量的本化合物，单独或与一个或多个其他治疗活性化合物结合，并含有药学上可接受的载体。治疗与钙通道活性相关或由其引起的疾病的方法包括急性疼痛、慢性疼痛、内脏疼痛、炎症性疼痛、神经病理性疼痛、尿失禁、瘙痒、过敏性皮炎、癫痫、糖尿病神经病变、肠易激综合征、抑郁症、焦虑症、多发性硬化症、睡眠障碍、双相情感障碍和中风，包括单独或与一个或多个其他治疗活性化合物联合使用本化合物的有效量的方法。
• NOVEL IMMUNOMODULATOR AND ANTI-INFLAMMATORY COMPOUNDS
  申请人：MUTHUPPALANIAPPAN Meyyappan

  公开号：US20110275603A1

  公开（公告）日：2011-11-10

  The present invention provides dihydroorotate dehydrogenase inhibitors, methods of preparing them, pharmaceutical compositions containing them and methods of treatment, prevention and/or amelioration of diseases or disorders wherein the inhibition of Dihydroorotate dehydrogenase is known to show beneficial effect.

  本发明提供了二氢乳酸酐脱氢酶抑制剂、其制备方法、含有它们的药物组合物以及治疗、预防和/或改善已知抑制二氢乳酸酐脱氢酶显示有益作用的疾病或障碍的方法。
• Substituted Dihydroisoquinolinone and Isoquinolinedione Derivatives as Calcium Channel Blockers
  申请人：Duffy Joseph L.

  公开号：US20110136842A1

  公开（公告）日：2011-06-09

  A series of disubstituted dihydroisoquinolinone and isoquinolinedione derivatives represented by Formula I, or pharmaceutically acceptable salts thereof are presented. Pharmaceutical compositions comprise an effective amount of the instant compounds, either alone, or in combination with one or more other therapeutically active compounds, and a pharmaceutically acceptable carrier. Methods of treating conditions associated with, or caused by, calcium channel activity, including, for example, acute pain, chronic pain, visceral pain, inflammatory pain, neuropathic pain, urinary incontinence, itchiness, allergic dermatitis, epilepsy, diabetic neuropathy, irritable bowel syndrome, depression, anxiety, multiple sclerosis, sleep disorder, bipolar disorder and stroke, comprise administering an effective amount of the present compounds, either alone, or in combination with one or more other therapeutically active compounds.

  本文介绍了由式I所代表的一系列二取代二氢异喹啉酮和异喹啉二酮衍生物，或其药学上可接受的盐。制药组合物包括即时化合物的有效量，单独或与一种或多种其他治疗活性化合物结合，并且药学上可接受的载体。治疗与钙通道活性相关或由其引起的疾病的方法，包括例如急性疼痛、慢性疼痛、内脏疼痛、炎症性疼痛、神经病理性疼痛、尿失禁、瘙痒、过敏性皮炎、癫痫、糖尿病神经病变、肠易激综合征、抑郁症、焦虑症、多发性硬化、睡眠障碍、双相情感障碍和中风，包括单独或与一种或多种其他治疗活性化合物结合的即时化合物的有效量的给药。