3-氟-4-(三氟甲基)苯硼酸频那醇酯 | 445303-67-3

• 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: 3-氟-4-(三氟甲基)苯硼酸频那醇酯
• 中文别名: 3-氟-4-三氟甲基苯硼酸嚬哪醇酯
• 英文名称: 2-(3-fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 英文别名: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• CAS: 445303-67-3
• 化学式: C₁₃H₁₅BF₄O₂
• 分子量: 290.066
• InChiKey: FPCSARGPMNDYAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.14
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluoro-4-(trifluoromethyl)phenylboronic acid pinacol ester
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: 3-Fluoro-4-(trifluoromethyl)phenylboronic acid pinacol ester
CAS number: 445303-67-3

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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: C13H15BF4O2
Molecular weight: 290.1

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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-氟-4-(三氟甲基)苯硼酸频那醇酯 在 Oxone 作用下， 以 水 、 丙酮 为溶剂， 反应 0.25h， 生成 3-氟-4-（三氟甲基）苯酚
  参考文献：
  名称：

  [EN] CHEMICAL COMPOUNDS
  [FR] COMPOSÉS CHIMIQUES

  摘要：

  公开号：

  WO2012004706A3
• 作为产物：
  描述：

  4-溴-2-氟三氟甲苯 、 联硼酸频那醇酯 在 bis-triphenylphosphine-palladium(II) chloride potassium acetate 作用下， 以 1,4-二氧六环 为溶剂， 反应 4.5h， 生成 3-氟-4-(三氟甲基)苯硼酸频那醇酯
  参考文献：
  名称：

  Compounds, compositions and methods

  摘要：

  揭示了通过调节KSP活性来治疗细胞增殖性疾病和紊乱的有用化合物。

  公开号：

  US20070142460A1

文献信息

• SUBSTITUTED PIPERIDINES
  申请人：HEIMBACH Dirk

  公开号：US20110021489A1

  公开（公告）日：2011-01-27

  The invention relates to novel substituted piperidines, to processes for preparation thereof, to the use thereof for treatment and/or prophylaxis of diseases and to the use thereof for production of medicaments for treatment and/or prophylaxis of diseases, especially of cardiovascular disorders and tumour disorders.

  这项发明涉及新型取代哌啶类化合物，以及其制备方法，用于治疗和/或预防疾病，以及用于生产治疗和/或预防疾病的药物，特别是心血管疾病和肿瘤疾病。
• ISOXAZOL-3(2H)-ONE ANALOGS AS THERAPEUTIC AGENTS
  申请人：BOSTRÖM Jonas

  公开号：US20100261755A1

  公开（公告）日：2010-10-14

  or a pharmaceutically suitable salt thereof, wherein, R 1 and R 2 independently are hydrogen, deuterium, aryl, hetero aryl, C1-C8 alkyl, optionally being substituted with one or more substituents independently being R 3 , R 3 is an aryl, hetero aryl, fluorine(s), a C1-C6 alkyl containing one or more fluorine, a C1-C6 alkyl containing one or more deuterium, a C1-C6 alkyl containing hydroxy, the aryl and heteroaryl optionally being substituted with one or more halogen, a fluorinated alkoxy, a fluorinated alkyl, a sulfonyl, one or more deuterium, a C1-6 alkyl, a C1-6 alkoxy, a nitrile, or R 3 is a C1-6 alkyl optionally substituted with one or more of the following groups: COOR4, OCOR4, CONR5R6, NR5COR6, OR4; wherein, R4 is a C1-10 alkyl optionally substituted with one or more fluorine, deuterium, alkoxy, arylcarboxylate, alkyl carboxylate; R5 and R6 are independently selected from hydrogen, alkyl or they may together form a 4-8 membered carbon ring; or R1 and R2 form a 3-10 membered carbon ring optionally comprising O or N and optionally substituted with a C1-10 alkyl or aryl, hetero aryl optionally substituted with R3.

  或其药学上适用的盐，其中， R1和R2独立地是氢、氘、芳基、杂环芳基、C1-C8烷基，可选地被一个或多个取代基取代，这些取代基独立地是R3， R3是芳基、杂环芳基、氟、含有一个或多个氟的C1-C6烷基、含有一个或多个氘的C1-C6烷基、含有羟基的C1-C6烷基，芳基和杂环芳基可选地被一个或多个卤素、氟代烷氧基、氟代烷基、磺酰基、一个或多个氘、C1-6烷基、C1-6烷氧基、腈取代， 或R3是一个C1-6烷基，可选地被以下一种或多种基团取代：COOR4、OCOR4、CONR5R6、NR5COR6、OR4； 其中，R4是一个C1-10烷基，可选地被一个或多个氟、氘、烷氧基、芳基羧酸酯、烷基羧酸酯取代； R5和R6独立地选自氢、烷基，或它们可以共同形成一个4-8成员碳环； 或R1和R2形成一个3-10成员碳环，可选地包含O或N，并可选地被一个C1-10烷基或芳基、可选地被R3取代。
• C(sp²)–H Borylation of Fluorinated Arenes Using an Air-Stable Cobalt Precatalyst: Electronically Enhanced Site Selectivity Enables Synthetic Opportunities
  作者：Jennifer V. Obligacion、Máté J. Bezdek、Paul J. Chirik

  DOI：10.1021/jacs.6b13346

  日期：2017.2.22

  Cobalt catalysts with electronically enhanced site selectivity have been developed, as evidenced by the high ortho-to-fluorine selectivity observed in the C(sp2)-H borylation of fluorinated arenes. Both the air-sensitive cobalt(III) dihydride boryl 4-Me-(iPrPNP)Co(H)2BPin (1) and the air-stable cobalt(II) bis(pivalate) 4-Me-(iPrPNP)Co(O2CtBu)2 (2) compounds were effective and exhibited broad functional

  已经开发出具有电子增强位点选择性的钴催化剂，在氟化芳烃的 C(sp2)-H 硼酸化中观察到的高邻位氟选择性证明了这一点。空气敏感的二氢化钴 (III) 硼基 4-Me-(iPrPNP)Co(H)2BPin (1) 和空气稳定的钴 (II) 双（新戊酸盐）4-Me-(iPrPNP)Co(O2CtBu) 2 (2) 化合物是有效的，并且在包含电子不同官能团的各种氟芳烃中表现出广泛的官能团耐受性，而不管芳烃上的取代模式如何。在苄基二甲胺和氢硅烷存在的情况下，钴催化剂观察到的电子增强的邻氟选择性得以保持，超过了贵金属催化剂观察到的已建立的定向基团效应。
• [EN] ISOXAZOLE-3-CARBOXAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS D'ISOXAZOLE-3-CARBOXAMIDE
  申请人：ORGANON NV

  公开号：WO2010091009A1

  公开（公告）日：2010-08-12

  The present invention relates to isoxazole-3-carboxamide derivative having the general Formula I or a pharmaceutically acceptable salt thereof, to pharmaceutical compositions comprising the same, as well as to the use of said isoxazole-3-carboxamide derivatives for the treatment of TRPV1 mediated disorders, such as acute and chronic pain disorders, acute and chronic neuropathic pain, acute and chronic inflammatory pain, respiratory diseases, and lower urinary tract disorders.

  本发明涉及具有一般式I的异噁唑-3-羧酰胺衍生物或其药学上可接受的盐，以及包含相同的药物组合物，以及用于治疗TRPV1介导的疾病的异噁唑-3-羧酰胺衍生物，如急性和慢性疼痛疾病、急性和慢性神经痛、急性和慢性炎症性疼痛、呼吸系统疾病和下尿路疾病的用途。
• Compounds, compositions and methods
  申请人：Parrish A. Cynthia

  公开号：US20070142460A1

  公开（公告）日：2007-06-21

  Compounds useful for treating cellular proliferative diseases and disorders by modulating the activity of KSP are disclosed.

  揭示了通过调节KSP活性来治疗细胞增殖性疾病和紊乱的有用化合物。