4-(2-甲氧羰基乙基)苯基硼酸 | 850568-44-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 4-(2-甲氧羰基乙基)苯基硼酸
• 中文别名: 4-(2-甲氧基羰基乙基)苯硼酸
• 英文名称: (4-(2-methoxycarbonylethyl)phenyl)boronic acid
• 英文别名: 4-(2-(methoxycarbonyl)ethyl)phenylboronic acid；4-(2-methoxycarbonylethyl) phenylboronic acid；4-(2-methoxycarbonylethyl)benzeneboronic acid；4-(3-methoxy-3-oxypropyl)phenylboronic acid；[4-(2-methoxycarbonylethyl)-phenyl]boronic acid；[4-(2-methoxycarbonylethyl)phenyl]boronic acid；4-(2-Methoxycarbonylethyl)phenylboronic acid；[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid
• CAS: 850568-44-4
• 化学式: C₁₀H₁₃BO₄
• mdl: MFCD04115640
• 分子量: 208.022
• InChiKey: XRKIHUXCUIFHAS-UHFFFAOYSA-N

物化性质

• 熔点：
  90-94
• 沸点：
  358.6±44.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-(2-Methoxycarbonylethyl)phenylboronic acid
Product Name:
Synonyms: Methyl 3-(4-boronophenyl)propionate

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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-(2-Methoxycarbonylethyl)phenylboronic acid
Ingredient name:
CAS number: 850568-44-4

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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.

---

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: C10H13BO4
Molecular weight: 208.0

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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：

  4-(2-甲氧羰基乙基)苯基硼酸 在 四(三苯基膦)钯 、 lithium hydroxide monohydrate 、 水 、 potassium carbonate 作用下， 以 四氢呋喃 、 乙二醇二甲醚 为溶剂， 反应 0.33h， 生成 3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoic acid
  参考文献：
  名称：

  MACROCYCLIC INHIBITORS OF FLAVIVIRIDAE VIRUSES

  摘要：

  提供的是公式I的化合物： 及其药用可接受的盐和酯。这些化合物、组合物和方法对于治疗病毒感染特别是有用的，尤其是丙型肝炎感染。

  公开号：

  US20170190737A1
• 作为产物：
  描述：

  5,5-dimethyl-2-[4-(2-(methoxycarbonyl)ethyl)phenyl]-1,3,2-dioxaborinane 在 diethanolamine 、 aq. H₂SO₄ 作用下， 以 propan-2-ol 为溶剂， 以80%的产率得到4-(2-甲氧羰基乙基)苯基硼酸
  参考文献：
  名称：

  通过分析AB3和结构异构体AB2联苯丙基醚自组装树突的文库预测超分子树枝状聚合物的结构

  摘要：

  4'-hydroxy-4-biphenylpropionic, 3',4'-dihydroxy-4-biphenylpropionic, 3',5'-dihydroxy-4-biphenylpropionic, and 3',4',5'-trihydroxy-4-的合成联苯丙酸甲酯通过三种有效和模块化的策略，包括一种基于镍催化硼化和顺序交叉偶联的策略。这些构件被用于合成一个 3,4,5-三取代的文库和两个结构异构的 3,4-和 3,5-二取代联苯丙基醚树突的文库的收敛迭代方法。超分子树枝状大分子的结构和逆向结构分析表明，联苯丙基醚树枝状分子自组装和自组织成与先前报道的库中观察到的相同的周期性晶格和准周期性阵列，但具有更大的尺寸，不同的自组装机制，以及改善的溶解性、热稳定性、酸稳定性和氧化稳定性。自组装的不同机制导致发现了两种新的超分子结构。第一个代表具有四层重复的新香蕉状层状晶体。第二个是一个巨大的囊泡球体，由

  DOI：

  10.1021/ja907882n

文献信息

• [EN] MACROCYCLIC INHIBITORS OF FLAVIVIRIDAE VIRUSES<br/>[FR] INHIBITEURS MACROCYCLIQUES DES VIRUS FLAVIVIRIDAE
  申请人：GILEAD SCIENCES INC

  公开号：WO2013185103A1

  公开（公告）日：2013-12-12

  Provided are compounds of Formula I: and pharmaceutically acceptable salts and esters thereof. The compounds, compositions, and methods provided are useful for the treatment of virus infections, particularly hepatitis C infections.

  提供的是Formula I的化合物及其药用可接受的盐和酯。所提供的化合物、组合物和方法对于治疗病毒感染，特别是丙型肝炎感染，是有用的。
• Aluminum Chloride Promoted Cross-Coupling of Trisubstituted Enol Phosphates with Organozinc Reagents En Route to the Stereoselective Synthesis of Tamoxifen and Its Analogues
  作者：Vladislav Kotek、Peter Polák、Hana Dvořáková、Tomáš Tobrman

  DOI：10.1002/ejoc.201600959

  日期：2016.10

  and the reaction conditions tolerate various functional groups. The observed reactivity pattern of trisubstituted enol phosphates was used for the stereoselective preparation of tamoxifen and its analogues.

  描述了一种用于芳基氯化锌与三取代的烯醇磷酸酯的立体选择性交叉偶联反应的新方法。所开发的方法需要氯化铝作为促进剂，反应条件允许各种官能团。观察到的三取代烯醇磷酸酯的反应模式用于立体选择性制备他莫昔芬及其类似物。
• [EN] MACROCYCLIC INHIBITORS OF FLAVIVIRIDAE VIRUSES<br/>[FR] INHIBITEURS MACROCYCLIQUES DE VIRUS FLAVIVIRIDAE
  申请人：GILEAD SCIENCES INC

  公开号：WO2013185093A1

  公开（公告）日：2013-12-12

  Provided are compounds of Formula I and pharmaceutically acceptable salts and esters thereof. The compounds, compositions, and methods provided are useful for the treatment of virus infections, particularly hepatitis C infections.

  提供的是化合物I的化合物及其药用可接受的盐和酯。所提供的化合物、组合物和方法对于治疗病毒感染，特别是丙型肝炎感染是有用的。
• Combinatorial Nickel-Catalyzed Monofluoroalkylation of Aryl Boronic Acids with Unactivated Fluoroalkyl Iodides
  作者：Jie Sheng、Hui-Qi Ni、Ge Liu、Yan Li、Xi-Sheng Wang

  DOI：10.1021/acs.orglett.7b02012

  日期：2017.9.1

  A combinatorial nickel-catalyzed cross-coupling between arylboronic acids and unactived 1-fluoro-1-iodoalkanes has been developed, which demonstrated high efficiency, mild conditions, and excellent functional-group compatibility. Readily available nitrogen and phosphine ligands were combined with a nitrogen source, which in situ generated a variety of easily tunable catalysts to promote the fluoroalkylation

  已经开发了芳基硼酸和未反应的1-氟-1-碘代烷烃之间的镍组合催化交叉偶联反应，显示出高效率，温和的条件和出色的官能团相容性。易于获得的氮和膦配体与氮源结合，可就地生成各种易于调节的催化剂，从而在两个偶合伙伴的广泛范围内促进氟烷基化。这种组合催化的新策略为镍催化的交叉偶联反应提供了新的解决方案。
• Deconstruction as a Strategy for the Design of Libraries of Self-Assembling Dendrons
  作者：Brad M. Rosen、Mihai Peterca、Chenghong Huang、Xiangbing Zeng、Goran Ungar、Virgil Percec

  DOI：10.1002/anie.201002514

  日期：2010.9.17

  Bringing down the dendron: The deconstruction of self‐assembling dendrons represents a new strategy for the rational design of libraries of self‐assembling dendrons with unprecedented primary structure (see picture). In this strategy, molecular targets are designed by systematically removing branches from a parent dendron. This approach provides a diversity of molecular topologies unencountered in

  降低树状结构：自组装树状结构的解构是合理设计具有空前主结构的自组装树状结构库的新策略（参见图片）。在这种策略中，分子靶标是通过系统地从母本树突上除去分支来设计的。这种方法提供了树突代合成中未遇到的多种分子拓扑。