4-(二异丙基氨甲酰基)苯基硼酸 | 850568-33-1

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 环羧酸
• 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-(二异丙基氨甲酰基)苯基硼酸
• 中文别名: 4-(二异丙基氨基甲酰)苯硼酸
• 英文名称: (4-(diisopropylcarbamoyl)phenyl)boronic acid
• 英文别名: 4-(Diisopropylcarbamoyl)phenylboronic acid；[4-[di(propan-2-yl)carbamoyl]phenyl]boronic acid
• CAS: 850568-33-1
• 化学式: C₁₃H₂₀BNO₃
• 分子量: 249.118
• InChiKey: OUULWFOPBSMMAD-UHFFFAOYSA-N

物化性质

• 熔点：
  228-234
• 沸点：
  429.9±47.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.63
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  60.8
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-(Diisopropylcarbamoyl)phenylboronic acid
Product Name:
Synonyms: 4-(N,N-Diisopropylaminocarbonyl)phenylboronic acid

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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-(Diisopropylcarbamoyl)phenylboronic acid
Ingredient name:
CAS number: 850568-33-1

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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.

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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: C13H20BNO3
Molecular weight: 249.1

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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, nitrogen oxides.

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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-(二异丙基氨甲酰基)苯基硼酸 在 lithium hydroxide monohydrate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 2.0h， 以95.8%的产率得到4-羧基苯硼酸
  参考文献：
  名称：

  一种对羧基苯硼酸的制备方法

  摘要：

  本发明公开了一种对羧基苯硼酸的制备方法，包括：对溴苯甲酸与二异丙胺发生酰胺化反应制得反应中间体4-溴-N,N-二异丙基苯酰胺；反应中间体4-溴-N,N-二异丙基苯酰胺取代反应，反应温度为-75～-80℃，反应用干燥的四氢呋喃作为溶剂，得到(4-(二异丙基氨基甲酰)苯基)硼酸；(4-(二异丙基氨基甲酰)苯基)硼酸在一水合氢氧化锂下水解反应得到对羧基苯硼酸。本发明产品收率高，操作简便，反应成本低，适用于工业化生产。

  公开号：

  CN103724366B
• 作为产物：
  描述：

  硼酸三异丙酯 、 N-二异丙基-4-溴苯甲酰胺 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 4.5h， 以51.8%的产率得到4-(二异丙基氨甲酰基)苯基硼酸
  参考文献：
  名称：

  一种对羧基苯硼酸的制备方法

  摘要：

  本发明公开了一种对羧基苯硼酸的制备方法，包括：对溴苯甲酸与二异丙胺发生酰胺化反应制得反应中间体4-溴-N,N-二异丙基苯酰胺；反应中间体4-溴-N,N-二异丙基苯酰胺取代反应，反应温度为-75～-80℃，反应用干燥的四氢呋喃作为溶剂，得到(4-(二异丙基氨基甲酰)苯基)硼酸；(4-(二异丙基氨基甲酰)苯基)硼酸在一水合氢氧化锂下水解反应得到对羧基苯硼酸。本发明产品收率高，操作简便，反应成本低，适用于工业化生产。

  公开号：

  CN103724366B

文献信息

• Discovery of Sibiriline derivatives as novel receptor-interacting protein kinase 1 inhibitors
  作者：Ningjie Cui、Shang Li、Yonglei Zhang、Fucheng Yin、Xinye Chen、Zhongwen Luo、Siyuan Wan、Xinxin Li、Lingyi Kong、Xiaobing Wang

  DOI：10.1016/j.ejmech.2023.115190

  日期：2023.3