4-氟-2-羟基苯基硼酸 | 850568-00-2

• 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 - 酚类
• 中文名称: 4-氟-2-羟基苯基硼酸
• 中文别名: 5-氟-2-羟基苯基硼酸；4-氟-2-羟基苯硼酸；5-氟-2-羟基苯硼酸；2-羟基-4-氟苯硼酸
• 英文名称: (4-fluoro-2-hydroxyphenyl)boronic acid
• 英文别名: 4-fluoro-2-hydroxybenzeneboronic acid；4-Fluoro-2-hydroxyphenylboronic acid
• CAS: 850568-00-2
• 化学式: C₆H₆BFO₃
• mdl: MFCD04115662
• 分子量: 155.921
• InChiKey: KOFNQIAWWVBBJZ-UHFFFAOYSA-N

物化性质

• 熔点：
  176-180°C
• 沸点：
  323.2±52.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.49
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Fluoro-2-hydroxyphenylboronic acid
Product Name:
Synonyms: 2-Borono-5-fluorophenol

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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.
4-Fluoro-2-hydroxyphenylboronic acid
Ingredient name:
CAS number: 850568-00-2

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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, refrigerated.

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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: C6H6BFO3
Molecular weight: 155.9

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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-氟-2-羟基苯基硼酸 在 四(三苯基膦)钯 、 甲酸 、 potassium carbonate 作用下， 以 甲醇 、 乙醇 、 水 、 甲苯 为溶剂， 反应 90.0h， 生成 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pyridin-2-yl]-4-fluorophenol
  参考文献：
  名称：

  苯甲酸酯取代基对带有2-（苯基-2-油酸酯）-6-（1-酰胺基烷基）吡啶钳的铝配合物对ε-己内酯开环聚合的影响

  摘要：

  2-（苯基-2-醇）-6-酮亚氨基吡啶2-（4'-R 1 -C 6 H 3 -2'-OH）-6- {CMe═N（2″，6″ -i）的相互作用-Pr 2 C 6 H 3）} C 5 H 3 N（R 1 = H（L1 a -H），Bu t（L1 b -H），Cl（L1 c -H），F（L1 d -H） ），然后在高温下用AlMe 3结晶，然后从乙腈中结晶，得到五配位的2-（苯基-2-油酸酯）-6-（2-酰胺基丙-2-基）吡啶铝-甲基络合物[2-（4'- [R 1C 6 H 3 -2′-O）-6- {CMe 2 N（2″，6″ -i -Pr 2 C 6 H 3）} C 5 H 3 N] AlMe（NCMe）（R 1 = H（图1A），卜吨（1B），CL（1C），F（1D）），因为它们的乙腈的加合物，以良好的收率。在每种情况下，络合都会通过甲基从铝迁移到L1- H中相应的亚氨基单元而导致伴随的C-

  DOI：

  10.1021/om301057d
• 作为产物：
  描述：

  在 盐酸 、 水 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 生成 4-氟-2-羟基苯基硼酸
  参考文献：
  名称：

  铑 (II) 催化二茂铁与 CO2 的 C-H 羧化反应

  摘要：

  二氧化碳 (CO 2 ) 被认为是绿色和可再生的 C1 原料。然而，由于其热力学和动力学稳定性，过渡金属催化未活化的 C-H 键与 CO 2的羧化反应仍然具有挑战性。在此，报道了 Rh( II ) 催化和 CO 2参与的二茂铁衍生物环戊二烯基 (Cp) 环惰性 sp 2 C-H 键羧化反应的方案，该方案产生了一系列重要的二茂铁嵌入内酯广泛用于药物或配体的分子骨架。此外，使用手性 NHC 配体实现了适度的对映选择性，这可以被视为与 CO 2进行不对称 C-H 羧化的第一个例子. 初步的机理实验支持二价铑作为真正的活性催化剂，并据此提出了合理的催化循环。

  DOI：

  10.1039/d2gc04337h

文献信息

• [EN] BIARYL PIPERIDINE AMIDE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS BIARYLES D'AMIDE DE PIPÉRIDINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ATHENEX INC

  公开号：WO2018170225A1

  公开（公告）日：2018-09-20

  The present application is directed to biaryl piperidine amide compounds, or pharmaceutically acceptable salts, solvates, and prodrugs thereof, and methods of use thereof.

  本申请涉及联苯哌啶酰胺化合物，或其药用盐、溶剂合物和前药，以及其使用方法。
• [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE RÉPLICATION DU VIRUS D'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014028384A1

  公开（公告）日：2014-02-20

  The disclosure generally relates to compounds of formula (I), including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该公开涉及到式(I)的化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该公开提供了HIV的新型抑制剂，包含这些化合物的药物组合物，以及使用这些化合物治疗HIV感染的方法。
• [EN] PYRAZOLOPYRIMIDINE MACROCYCLES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] MACROCYCLES DE PYRAZOLOPYRIMIDINE UTILES EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015126376A1

  公开（公告）日：2015-08-27

  The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该披露通常涉及到I式化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该披露提供了HIV的新型抑制剂，含有这些化合物的药物组合物，以及在治疗HIV感染中使用这些化合物的方法。
• [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014159959A1

  公开（公告）日：2014-10-02

  The disclosure generally relates to compounds of formula (I), including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该公开涉及式(I)化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该公开提供了HIV的新型抑制剂，含有这些化合物的药物组合物，以及使用这些化合物治疗HIV感染的方法。
• [EN] PYRAZOLOPYRIMIDINE MACROCYCLES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] MACROCYCLES DE PYRAZOLOPYRIMIDINE UTILISÉS EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015126743A1

  公开（公告）日：2015-08-27

  The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV integrase, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  本公开通常涉及公式I的化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。本公开提供了新的HIV整合酶抑制剂，包含此类化合物的药物组合物，以及使用这些化合物治疗HIV感染的方法。