2-甲氧基甲基苯硼酸 | 126617-98-9

• 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 - 苯和取代衍生物
• 中文名称: 2-甲氧基甲基苯硼酸
• 中文别名: 4-甲氧甲基苯硼酸；2-(甲氧基甲基)苯硼酸
• 英文名称: (2-(methoxymethyl)phenyl)boronic acid
• 英文别名: 2-Methoxymethylphenylboronic acid；[2-(methoxymethyl)phenyl]boronic acid
• CAS: 126617-98-9
• 化学式: C₈H₁₁BO₃
• 分子量: 165.985
• InChiKey: JHPPAFXQJZJGEP-UHFFFAOYSA-N

物化性质

• 沸点：
  309.8±44.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.49
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn,Xi
• 危险类别码：
  R22
• 海关编码：
  2931900090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Methoxymethylphenylboronic acid
Product Name:
Synonyms: 2-(Methoxymethyl)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.
2-Methoxymethylphenylboronic acid
Ingredient name:
CAS number: 126617-98-9

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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: C8H11BO3
Molecular weight: 166.0

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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-甲氧基甲基苯硼酸 在 双氧水 作用下， 以 aq. phosphate buffer 为溶剂， 生成 2-(甲氧基甲基)苯酚
  参考文献：
  名称：

  在水性缓冲液中，二氮硼烷被 H2O2 缓慢氧化，但被过氧亚硝酸盐快速氧化

  摘要：

  过氧化氢 (H 2 O 2 ) 和过氧亚硝酸盐 (ONOO - )等活性氧 (ROS) 可将芳基硼酸氧化为相应的酚类。然而，当用于分子成像探针和 ROS 响应分子时，简单的芳基硼酸很难区分 H 2 O 2和 ONOO -因为它们与两种 ROS 反应速度快。在这里，我们显示二氮杂硼烷 (DAB) 与 H 2 O 2反应缓慢，但在水性缓冲液中与过氧亚硝酸盐反应迅速。除了它们与 H 2 O 2的缓慢反应外，DAB 与 H 2氧化的直接产物O 2和ONOO -可以产生动力学捕获的C N Z -异构体，其与其E -异构体缓慢平衡。总之，我们的工作表明，与芳基硼酸相比，二氮硼烷在 H 2 O 2和 ONOO之间表现出更强的动力学区分，为化学生物学中基于二氮硼烷的工具开辟了新的机会。

  DOI：

  10.1039/d1ob01668g
• 作为产物：
  描述：

  1-溴-2-(甲氧基甲基)苯 在 盐酸 、 正丁基锂 作用下， 以 乙醚 、 正己烷 、 水 为溶剂， 反应 2.0h， 生成 2-甲氧基甲基苯硼酸
  参考文献：
  名称：

  邻甲氧基烷基取代基对苯基硼酸性质的影响

  摘要：

  摘要 合成了邻位甲氧基烷基的新型苯基硼酸。两种化合物的分子和晶体结构通过单晶 X 射线衍射确定。在这两种情况下，O-H⋯O 氢键二聚体是主要的超分子动机，其中在硼基团和邻位取代基的氧原子之间观察到相对较短的分子内 B-O-H⋯O 氢键。基于邻位取代硼酸的 CSD 数据，讨论了硼部分向苯环的扭曲与分子内 H 键角之间的关系。借助 Hirshfeld 表面分析研究了二聚体动机之间的分子间相互作用。弱的 C–H⋯O 和 C–H⋯π 相互作用与激动的 B⋯H 相互作用一起被检测到。

  DOI：

  10.1016/j.molstruc.2012.09.049

文献信息

• Pyrrolobenzodiazepine pyridine carboxamides and derivatives as follicle-stimulating hormone receptor antagonists
  申请人：Failli A. Amedeo

  公开号：US20060287522A1

  公开（公告）日：2006-12-21

  This invention provides pyrrolobenzodiazepine pyridine carboxamides selected from those of Formula (1), which act as follicle stimulating hormone receptor antagonists. The invention also provides pharmaceutical compositions and methods of treatment utilizing the compounds of Formulae (1) and (2).

  这项发明提供了从式（1）中选择的吡咯苯并二氮杂吡咯烷吡啶羧酰胺，其作为卵泡刺激素受体拮抗剂。该发明还提供了利用式（1）和（2）化合物的药物组合物和治疗方法。
• Macrocyclic MCL-1 inhibitors and methods of use
  申请人：AbbVie Inc.

  公开号：US20190055264A1

  公开（公告）日：2019-02-21

  The present disclosure provides for compounds of Formula (I) wherein A 2 , A 3 , A 4 , A 6 , A 7 , A 8 , A 15 , R A , R 5 , R 9 , R 10A , R 10B , R 11 , R 12 , R 13 , R 14 , R 16 , W, X, and Y have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents for the treatment of diseases and conditions, including cancer. Also provided are pharmaceutical compositions comprising compounds of Formula (I).

  本公开提供了Formula (I)的化合物，其中A2、A3、A4、A6、A7、A8、A15、RA、R5、R9、R10A、R10B、R11、R12、R13、R14、R16、W、X和Y具有规范中定义的任何值，以及其药学上可接受的盐，可用作治疗疾病和病况的药物，包括癌症。还提供了包含Formula (I)化合物的药物组合物。
• Development of Axially Chiral Styrene-Type Carboxylic Acid Ligands via Palladium-Catalyzed Asymmetric C–H Alkynylation
  作者：Chi Yang、Fei Li、Tian-Rui Wu、Ru Cui、Bing-Bing Wu、Ruo-Xing Jin、Yan Li、Xi-Sheng Wang

  DOI：10.1021/acs.orglett.1c02692

  日期：2021.11.5

  coordinated carboxylate-directed palladium-catalyzed atroposelective C–H alkynylation method for the development of novel axially chiral styrene-type carboxylic acids is disclosed. This transformation exhibits good yields (up to 85%), excellent enantiocontrol (up to 99% ee), and mild conditions. Notably, the synthetic utility of the resulting alkynyl carboxylic acid derivatives was demonstrated by various

  公开了一种用于开发新型轴向手性苯乙烯型羧酸的弱配位羧酸盐导向钯催化的阻转选择性 C-H 炔基化方法。这种转化表现出良好的产量（高达 85%）、出色的对映控制（高达 99% ee）和温和的条件。值得注意的是，所得炔基羧酸衍生物的合成效用通过各种衍生化以及它们在不对称 C-H 活化中作为手性配体的潜力得到了证明。
• [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：VIIV HEALTHCARE UK NO 5 LTD

  公开号：WO2021064677A1

  公开（公告）日：2021-04-08

  Compounds of Formula I, including pharmaceutically acceptable salts thereof, and compositions and methods for treating human immunodeficiency virus (HIV) infection are set forth: Formula I.

  公式I的化合物，包括其药用可接受的盐，以及用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法如下：公式I。
• Novel Compounds
  申请人：AstraZeneca AB

  公开号：US20170166527A1

  公开（公告）日：2017-06-15

  The present specification provides a compound of formula (I): or a pharmaceutically acceptable salt thereof; a process for preparing such a compound; and to the use of such a compound in the treatment of an RORγ and/or RORγt mediated disease state.

  本规范提供了一种化合物，其化学式为(I)： 或其药用可接受盐；制备这种化合物的方法；以及将这种化合物用于治疗RORγ和/或RORγt介导的疾病状态。