2-甲氧基羰基-4-甲基苯硼酸 | 1256355-43-7

• 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: 2-甲氧基羰基-4-甲基苯硼酸
• 中文别名: 2-(甲氧羰基)-4-甲基苯硼酸；2-硼酸-5-甲基苯甲酸甲酯
• 英文名称: 2-methoxycarbonyl-4-methylphenylboronic acid
• 英文别名: methyl 2-boronic acid-5-methylbenzoate；(2-(Methoxycarbonyl)-4-methylphenyl)boronic acid；(2-methoxycarbonyl-4-methylphenyl)boronic acid
• CAS: 1256355-43-7
• 化学式: C₉H₁₁BO₄
• mdl: MFCD08704671
• 分子量: 193.995
• InChiKey: VGWIKSSTFJNMNF-UHFFFAOYSA-N

物化性质

• 沸点：
  371.6±52.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.25
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Methoxycarbonyl-4-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: 2-Methoxycarbonyl-4-methylphenylboronic acid
CAS number: 1256355-43-7

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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
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, under −20◦C.
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: C9H11BO4
Molecular weight: 194.0

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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.

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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：

  2-甲氧基羰基-4-甲基苯硼酸 在 potassium phosphate 、 lithium aluminium tetrahydride 、 四(三苯基膦)钯 、 C₅₆H₇₂IrNOP⁽¹⁺⁾*C₃₂H₁₂BF₂₄^(1-) 、 potassium hydrogencarbonate 、 戴斯-马丁氧化剂 、 三乙胺 、 间氯过氧苯甲酸 、 potassium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 为溶剂， 85.0 ℃ 、607.99 kPa 条件下， 反应 23.15h， 生成 2-(6-羟基-6-甲基庚烷-2-基)-5-甲基苯酚
  参考文献：
  名称：

  羧基定向的不对称氢化α -烷基-α -芳基的末端烯烃：高度对映选择性和化学选择性获得手性中心苄基甲基†

  摘要：

  通过使用手性螺铱催化剂开发了α-烷基-α-芳基末端烯烃的羧基定向不对称氢化反应，为具有手性苄甲基中心的化合物提供了一种高效的方法。羧基定向的氢化阻止了末端烯烃的异构化，并实现了各种二烯的化学选择性氢化。通过使用该催化不对称氢化作为关键步骤，可以实现（S）-姜黄二醇和（S）-姜黄烯的简明对映选择性合成。

  DOI：

  10.1039/c4ob00018h

文献信息

• 一种有机电致发光材料及其制备方法、应用
  申请人：中节能万润股份有限公司

  公开号：CN105441067B

  公开（公告）日：2017-05-24

  本发明涉及一种有机电致发光材料及其制备方法、应用，该类材料具有符合式(Ⅰ)所示的分子结构，经过适当的化学修饰，该类材料可以作为有机电致发光器件的功能层，应用在有机电致发光领域中。
• 一种尿石素类化合物、制备方法、药物组合物及用途
  申请人：常州大学

  公开号：CN113336735B

  公开（公告）日：2022-09-30

  本发明属于药物化学领域，具体涉及一种尿石素类化合物、制备方法、药物组合物及用途。该尿石素类化合物为通式I所示的化合物或其旋光异构体、对映体、非对映体、外消旋体或外消旋混合物，或其药学上可接受的盐。本发明所提供的尿石素类化合物，具有较好的PDE2抑制活性，酶学水平IC50达到3.67μM，能够用于治疗中枢神经系统疾病和大脑的神经变性过程疾病，作为活性成分制备抑制PDE2活性的药物。
• Carboxy-directed asymmetric hydrogenation of α-alkyl-α-aryl terminal olefins: highly enantioselective and chemoselective access to a chiral benzylmethyl center
  作者：Shuang Yang、Shou-Fei Zhu、Na Guo、Song Song、Qi-Lin Zhou

  DOI：10.1039/c4ob00018h

  日期：——

  A carboxy-directed asymmetric hydrogenation of α-alkyl-α-aryl terminal olefins was developed by using a chiral spiro iridium catalyst, providing a highly efficient approach to the compounds with a chiral benzylmethyl center. The carboxy-directed hydrogenation prohibited the isomerization of the terminal olefins, and realized the chemoselective hydrogenation of various dienes. The concise enantioselective

  通过使用手性螺铱催化剂开发了α-烷基-α-芳基末端烯烃的羧基定向不对称氢化反应，为具有手性苄甲基中心的化合物提供了一种高效的方法。羧基定向的氢化阻止了末端烯烃的异构化，并实现了各种二烯的化学选择性氢化。通过使用该催化不对称氢化作为关键步骤，可以实现（S）-姜黄二醇和（S）-姜黄烯的简明对映选择性合成。