4-氯-3-(甲氧羰基)苯基硼酸 | 874219-45-1

• 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-氯-3-(甲氧羰基)苯基硼酸
• 中文别名: 4-氯-3-甲氧酰基苯硼酸；4-氯-3-(甲氧基羰基)苯硼酸
• 英文名称: (4-chloro-3-(methoxycarbonyl)phenyl)boronic acid
• 英文别名: 4-Chloro-3-(methoxycarbonyl)phenylboronic acid；(4-chloro-3-methoxycarbonylphenyl)boronic acid
• CAS: 874219-45-1
• 化学式: C₈H₈BClO₄
• mdl: MFCD06801690
• 分子量: 214.413
• InChiKey: YEPWHDGFBVDINZ-UHFFFAOYSA-N

物化性质

• 熔点：
  136-138
• 沸点：
  384.2±52.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.31
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 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,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Chloro-3-(methoxycarbonyl)phenylboronic acid
Product Name:
Synonyms: Methyl 5-borono-2-chlorobenzoate

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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-Chloro-3-(methoxycarbonyl)phenylboronic acid
Ingredient name:
CAS number: 874219-45-1

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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: C8H8BClO4
Molecular weight: 214.4

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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 chloride.

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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-氯-3-(甲氧羰基)苯基硼酸 在 4-二甲氨基吡啶 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 N-氯代丁二酰亚胺 、 lithium hydroxide monohydrate 、 水 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 50.0h， 生成 5-(6-((tert-butoxycarbonyl)amino)-3-chloro-5-fluoropyridin-2-yl)-2-chlorobenzoic acid
  参考文献：
  名称：

  [EN] TROPOMYOSIN-RELATED KINASE INHIBITORS CONTAINING BOTH A 1H-PYRAZOLE AND A PYRIMIDINE MOIETY
  [FR] INHIBITEURS DE KINASES APPARENTÉES À LA TROPOMYOSINE CONTENANT À LA FOIS UN 1H-PYRAZOLE ET UN FRAGMENT PYRIMIDINE

  摘要：

  本发明涉及式（I）化合物及其前药和药用可接受的盐，其中取代基如本文所述，并且它们在医学上的用途，特别是作为TrkA拮抗剂。

  公开号：

  WO2015159175A1
• 作为产物：
  描述：

  2-氯-5-溴苯甲酸甲酯 在 四羟基二硼 、 2nd Gen. precatalyst cataCXium® 、 N,N-二异丙基乙胺 作用下， 以 异丙醇 为溶剂， 生成 4-氯-3-(甲氧羰基)苯基硼酸
  参考文献：
  名称：

  包含酰亚胺部分的新型苯基吡唑衍生物的设计、合成和杀螨/杀虫活性

  摘要：

  以烟氟虫酰胺为先导化合物，通过酰基取代酰胺氮原子上的甲基，设计合成了一系列新型苯基吡唑类似物。生物测定结果表明，具有1-氰基环丙酰亚胺基团的化合物A12 - A17表现出优异的杀虫活性。化合物A12 – A17对朱砂叶螨的 LC 50值范围为 0.58 至 0.91 mg/L。化合物A15对小菜蛾和桃蚜的LC 50值分别为0.29和3.10mg/L。分子对接表明化合物A15与 γ-氨基丁酸受体存在潜在的结合相互作用。此外，密度泛函理论计算表明1-氰基环丙酰亚胺结构可能对其生物活性至关重要。含有1-氰基环丙酰亚胺片段的苯基吡唑衍生物具有作为潜在杀虫剂进一步开发的潜力。

  DOI：

  10.1021/acs.jafc.4c02841

文献信息

• [EN] BICYCLIC HETEROARYL AMINE COMPOUNDS AS PI3K INHIBITORS<br/>[FR] COMPOSÉS AMINE HÉTÉROARYLES BICYCLIQUES UTILISÉS COMME INHIBITEURS DE LA PI3K
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016064957A1

  公开（公告）日：2016-04-28

  Disclosed are compounds of Formula (I) or a salt thereof; wherein: X is N or CH; Q1 is: (i) C1, Br, I, -CN, -CH3, or -CF3; (ii) a 5-membered heteroaryl selected from pyrrolyl, pyrazolyl, imidazolyl, oxazolyl, thiazolyl, triazolyl, oxadiazolyl, and thiadiazolyl; (iii) a 6?membered heteroaryl selected from pyridinyl, pyridazinyl, and pyrimidinyl; or (iv) a bicyclic heteroaryl selected from indolyl, pyrrolopyridinyl, pyrazolopyridinyl and benzo[d]oxazolyl; wherein each of said 5-membered, 6-membered, and bicyclic heteroaryl is substituted with zero to 1 Ra and zero to 1 Rb; and R1, R2, R3, R4, R5, R6, Ra, and Rb are defined herein. Also disclosed are methods of using such compounds as modulators of PI3K, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating, preventing, or slowing inflammatory and autoimmune diseases.

  公开了Formula (I)或其盐的化合物；其中：X为N或CH；Q1为：(i) C1、Br、I、-CN、-CH3或-CF3；(ii)从吡咯基、吡唑基、咪唑基、噁唑基、噻唑基、三唑基、噁二唑基和噻二唑基中选择的5-成员杂芳基；(iii)从吡啶基、吡啶嗪基和嘧啶基中选择的6-成员杂芳基；或(iv)从吲哚基、吡咯吡啶基、吡唑吡啶基和苯并[d]噁唑基中选择的双环杂芳基；其中所述的5-成员、6-成员和双环杂芳基中的每一个都被零至1个Ra和零至1个Rb取代；R1、R2、R3、R4、R5、R6、Ra和Rb在此处被定义。还公开了使用这些化合物作为PI3K调节剂的方法，以及包含这些化合物的药物组合物。这些化合物在治疗、预防或减缓炎症性和自身免疫性疾病方面是有用的。
• [EN] RAF KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA KINASE RAF
  申请人：SELEXAGEN THERAPEUTICS INC

  公开号：WO2011085269A1

  公开（公告）日：2011-07-14

  Described herein are compounds, pharmaceutical compositions and methods for the inhibition of RAF kinae mediated signaling. Said compounds, pharmaceutical compositions and methods have utility in the treatment of human disease and disorders.

  本文描述了用于抑制RAF激酶介导信号的化合物、药物组合物和方法。这些化合物、药物组合物和方法在治疗人类疾病和疾病方面具有实用性。
• [EN] BENZOTHIAZOLES AS GHRELIN RECEPTOR MODULATORS<br/>[FR] AGENTS THÉRAPEUTIQUES - 802
  申请人：ASTRAZENECA AB

  公开号：WO2009047558A1

  公开（公告）日：2009-04-16

  A compound of formula (I) or a pharmaceutically acceptable salt thereof in which R1, R2 , R3, R4 and m are as described in the specification for use in the treatment of obesity and/or diabetes.

  化合物的分子式（I）或其药用盐，其中R1、R2、R3、R4和m如说明书中所述，用于治疗肥胖和/或糖尿病。
• Arylphosphonate-Directed Ortho C–H Borylation: Rapid Entry into Highly-Substituted Phosphoarenes
  作者：Feiyang Xu、Olivia M. Duke、Daniel Rojas、Hanka M. Eichelberger、Raphael S. Kim、Timothy B. Clark、Donald A. Watson

  DOI：10.1021/jacs.0c04159

  日期：2020.7.15

  Phosphonate-directed ortho C-H borylation of aromatic phosphonates is reported. Using simple starting materials and com-mercially accessible catalysts, this method provides steady access to ortho-phosphonate aryl boronic esters bearing pendant functionality and flexible substitution patterns. These products serve as flexible precursors for a variety of highly-substituted phosphoarenes, and in situ

  据报道，芳族膦酸酯的膦酸酯定向邻位 CH 硼酸化。该方法使用简单的起始材料和可商购的催化剂，稳定地获得具有侧基官能团和灵活取代模式的正膦酸芳基硼酸酯。这些产品用作各种高度取代的磷芳烃的灵活前体，并描述了产品的原位下游功能化。
• [EN] PESTICIDALLY ACTIVE PYRAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRAZOLE À ACTION PESTICIDE
  申请人：SYNGENTA CROP PROTECTION AG

  公开号：WO2020164994A1

  公开（公告）日：2020-08-20

  The Compounds of formula (I), as defined herein, to processes for preparing them, to pesticidal, in particular insecticidal, acaricidal, molluscicidal and nematicidal compositions comprising them and to methods of using them to combat and control pests such as insect, acarine, mollusc and nematode pests.

  公式（I）中的化合物，如本文所定义的，用于制备它们的过程，用于包含它们的杀虫剂、特别是杀虫剂、杀螨剂、杀蜗牛剂和杀线虫剂的组合物，以及使用它们来 bekämpfen 和控制昆虫、螨虫、软体动物和线虫等害虫的方法。