5-溴-2-氟-3-甲基苯硼酸 | 957120-61-5

• 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: 5-溴-2-氟-3-甲基苯硼酸
• 中文别名: 2-氟-3-甲基-5-溴苯硼酸
• 英文名称: 5-bromo-2-fluoro-3-methylbenzeneboronic acid
• 英文别名: 5-bromo-2-fluoro-3-methylphenylboronic acid；(5-bromo-2-fluoro-3-methylphenyl)boronic acid
• CAS: 957120-61-5
• 化学式: C₇H₇BBrFO₂
• 分子量: 232.845
• InChiKey: VLFDXHTXMHURJH-UHFFFAOYSA-N

物化性质

• 沸点：
  345.8±52.0 °C(Predicted)
• 密度：
  1.65±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.58
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温下保存在惰性气体中

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-fluoro-3-methylphenylboronic 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: 5-Bromo-2-fluoro-3-methylphenylboronic acid
CAS number: 957120-61-5

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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: C7H7BBrFO2
Molecular weight: 232.8

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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, hydrogen bromide.

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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：

  5-溴-2-氟-3-甲基苯硼酸 在 palladium diacetate potassium phosphate 作用下， 以 二甲基亚砜 、 甲苯 为溶剂， 反应 4.75h， 生成 2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
  参考文献：
  名称：

  PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE

  摘要：

  Pyrazol-4-yl-heterocyclyl-carboxamide化合物的化学式I，包括其立体异构体、几何异构体、互变异构体和药学上可接受的盐，其中X是噻唑基、吡啶基、吡啉基或嘧啶基，用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用化合物I的方法，用于体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病，或相关的病理状况。

  公开号：

  US20110251176A1
• 作为产物：
  描述：

  硼酸三甲酯 、 5-溴-2-氟甲苯 在 正丁基锂 、 二异丙胺 作用下， 以 四氢呋喃 、 环己烷 为溶剂， 反应 5.0h， 以88%的产率得到5-溴-2-氟-3-甲基苯硼酸
  参考文献：
  名称：

  一种4-氟-3-甲氧基-5-甲基苯胺盐酸盐制备 方法

  摘要：

  本发明公开了一种4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐的制备方法，属于有机合成领域。一种4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐的制备方法，合成路线为：本发明的一种4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐的制备方法，以廉价易得的5‑溴‑2‑氟甲苯为起始原料，通过5步反应得到4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐，工艺操作方便、成本低、安全、总收率高且对环境友好，适于工业化生产，具有广阔的应用前景。

  公开号：

  CN110078633B

文献信息

• Pyrazol-4-yl-heterocyclyl-carboxamide compounds and methods of use
  申请人：Genentech, Inc.

  公开号：US08669361B2

  公开（公告）日：2014-03-11

  Pyrazol-4-yl-heterocyclyl-carboxamide compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, wherein X is a thiazolyl, picolinyl, pyridinyl, or pyrimidinyl, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I中的吡唑-4-基-杂环基-羧酰胺化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，其中X为噻唑基、哌啶基、吡啶基或嘧啶基，可用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用公式I化合物在哺乳动物细胞中进行体外、原位和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• 一种4-氟-3-甲氧基-5-甲基苯胺盐酸盐制备 方法
  申请人：爱斯特（成都）生物制药股份有限公司

  公开号：CN110078633B

  公开（公告）日：2021-05-11

  本发明公开了一种4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐的制备方法，属于有机合成领域。一种4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐的制备方法，合成路线为：本发明的一种4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐的制备方法，以廉价易得的5‑溴‑2‑氟甲苯为起始原料，通过5步反应得到4‑氟‑3‑甲氧基‑5‑甲基苯胺盐酸盐，工艺操作方便、成本低、安全、总收率高且对环境友好，适于工业化生产，具有广阔的应用前景。
• PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE
  申请人：Wang Xiaojing

  公开号：US20110251176A1

  公开（公告）日：2011-10-13

  Pyrazol-4-yl-heterocyclyl-carboxamide compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, wherein X is a thiazolyl, picolinyl, pyridinyl, or pyrimidinyl, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  Pyrazol-4-yl-heterocyclyl-carboxamide化合物的化学式I，包括其立体异构体、几何异构体、互变异构体和药学上可接受的盐，其中X是噻唑基、吡啶基、吡啉基或嘧啶基，用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用化合物I的方法，用于体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病，或相关的病理状况。