4-氯-2-乙氧羰基苯基硼酸 | 850568-61-5

• 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-2-乙氧羰基苯基硼酸
• 中文别名: 4-氯-2-甲酸乙酯苯硼酸；4-氯-2-乙氧羧基苯硼酸
• 英文名称: [4-chloro-2-(ethoxycarbonyl)phenyl]boronic acid
• 英文别名: 4-chloro-2-(ethoxycarbonyl)phenylboronic acid；(4-chloro-2-ethoxycarbonylphenyl)boronic acid；4-chloro-2-ethoxycarbonyl-phenyl-boronic acid；4-chloro-2-ethoxycarbonylphenylboronic acid
• CAS: 850568-61-5
• 化学式: C₉H₁₀BClO₄
• mdl: MFCD06659823
• 分子量: 228.44
• InChiKey: XKWOKFJBESYBKP-UHFFFAOYSA-N

物化性质

• 熔点：
  132-134
• 沸点：
  397.8±52.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  15
• 可旋转键数：
  4
• 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

• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P264,P271,P280,P312,P302+P352,P304+P340,P305+P351+P338,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Chloro-2-ethoxycarbonylphenylboronic acid
Product Name:
Synonyms: Ethyl 2-borono-5-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-2-ethoxycarbonylphenylboronic acid
Ingredient name:
CAS number: 850568-61-5

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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: C9H10BClO4
Molecular weight: 228.4

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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-2-乙氧羰基苯基硼酸 在 2-双环己基膦-2',6'-二甲氧基联苯 、 palladium diacetate potassium carbonate 、 三氯氧磷 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 6,8-dichloro-benzo[c][1,8]naphthyridine
  参考文献：
  名称：

  [EN] PROTEIN KINASE INHIBITORS AND USE THEREOF
  [FR] INHIBITEURS DE PROTÉINE KINASE ET LEUR UTILISATION

  摘要：

  揭示了苯并萘啶衍生物化合物及其类似物，包括含有这些化合物的药物组合物以及制备这些化合物的方法。这些化合物在治疗对激酶信号传导抑制、调节或调控敏感的疾病中很有用。

  公开号：

  WO2009108670A1

文献信息

• BRIDGED TRIARYLAMINES AND -PHOSPHINES AS MATERIALS FOR ELECTRONIC DEVICES
  申请人：Parham Amir Hossain

  公开号：US20130026422A1

  公开（公告）日：2013-01-31

  The present invention relates to a compound according to formula (I), to the use thereof in an electronic device and to an electronic device which comprises one or more compounds according to formula (I).

  本发明涉及根据公式(I)的化合物，其在电子设备中的用途，以及包含一个或多个根据公式(I)的化合物的电子设备。
• One-Pot C–N/C–C Cross-Coupling of Methyliminodiacetic Acid Boronyl Arenes Enabled by Protective Enolization
  作者：Jonathan E. Grob、Michael A. Dechantsreiter、Ritesh B. Tichkule、Michael K. Connolly、Ayako Honda、Ronald C. Tomlinson、Lawrence G. Hamann

  DOI：10.1021/ol302702q

  日期：2012.11.2

  Iterative cross-coupling is a highly efficient and versatile strategy for modular construction in organic synthesis, though this has historically been demonstrated solely in the context of C–C bond formation. A C–N cross-coupling of haloarene methyliminodiacetic acid (MIDA) boronates with a wide range of aromatic and aliphatic amines is reported. Successful cross-coupling of aliphatic amines was realized

  迭代交叉耦合是有机合成中模块化构建的一种高效且通用的策略，尽管历史上仅在C–C键形成的情况下证明了这一点。据报道，卤代芳烃甲基亚氨基二乙酸（MIDA）硼酸酯与各种芳族和脂族胺进行AC–N交叉偶联。脂族胺的成功交叉偶联只有通过MIDA基团的保护性烯醇化才能实现。该反应范式随后被用于实现一锅C–N / CC–C交叉偶联序列。
• 2,5-Disubstituted Phenyl Carboxamide Orexin Receptor Antagonists
  申请人：Bergman Jeffrey M.

  公开号：US20110207747A1

  公开（公告）日：2011-08-25

  The present invention is directed to 2,5-disubstituted phenyl carboxamide compounds which are antagonists of orexin receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which orexin receptors are involved.

  本发明涉及2,5-二取代苯基羧酰胺化合物，其为促进睡眠的药物，可以用于治疗或预防神经学和精神疾病，以及涉及促进睡眠的疾病。本发明还涉及包含这些化合物的制药组合物以及这些化合物和组合物在涉及促进睡眠的疾病的预防或治疗中的使用。
• 2,5-disubstituted phenyl carboxamide orexin receptor antagonists
  申请人：Bergman Jeffrey M.

  公开号：US08399494B2

  公开（公告）日：2013-03-19

  The present invention is directed to 2,5-disubstituted phenyl carboxamide compounds which are antagonists of orexin receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which orexin receptors are involved.

  本发明涉及2,5-二取代苯基羧酰胺化合物，其为促进睡眠荷尔蒙受体的拮抗剂，并且在涉及促进睡眠荷尔蒙受体的神经和精神障碍和疾病的治疗或预防方面有用。本发明还涉及包含这些化合物的制药组合物以及使用这些化合物和组合物在预防或治疗涉及促进睡眠荷尔蒙受体的疾病方面的用途。
• Bridged triarylamines and -phosphines as materials for electronic devices
  申请人：Parham Amir Hossain

  公开号：US09422287B2

  公开（公告）日：2016-08-23

  The present invention relates to a compound according to formula (I), to the use thereof in an electronic device and to an electronic device which comprises one or more compounds according to formula (I).

  本发明涉及一种化合物，其化学式为（I），以及其在电子设备中的使用和包含一种或多种化合物（I）的电子设备。