4-氯-2-氟苯硼酸 | 160591-91-3

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯硼酸系列
• 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-氟苯硼酸
• 中文别名: B-(4-氯-2-氟苯基)-硼酸；2-氟-4-氯苯硼酸；4-氯-2-氟苯基硼酸
• 英文名称: 4-chloro-2-fluorophenylboronic acid
• 英文别名: 2-fluoro-4-chlorophenylboronic acid；(4-chloro-2-fluorophenyl)boronic acid
• CAS: 160591-91-3
• 化学式: C₆H₅BClFO₂
• 分子量: 174.367
• InChiKey: YBNDRTRLXPEWKQ-UHFFFAOYSA-N

物化性质

• 熔点：
  248-250
• 沸点：
  289.2±50.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  0.16
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 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：
  保存方法：密闭存放于阴凉、通风干燥处。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Chloro-2-fluorophenylboronic acid
Product Name:
Synonyms:

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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-fluorophenylboronic acid
Ingredient name:
CAS number: 160591-91-3

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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: C6H6BClFO2
Molecular weight: 174.4

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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, hydrogen fluoride.

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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

制备方法与用途

制备方法

有机中间体、精细化学品、药物研发

用途简介 用途

有机中间体、精细化学品、药物研发

反应信息

• 作为反应物：
  描述：

  4-氯-2-氟苯硼酸 在 四(三苯基膦)钯 草酰氯 、 水 、 碳酸氢钠 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 作用下， 以 乙二醇二甲醚 、 二氯甲烷 为溶剂， 反应 28.0h， 生成 1-tert-butyl 3-methyl 4-(4'-chloro-2'-fluoro-4-nitrobiphenyl-3-carbonyl)piperazine-1,3-dicarboxylate
  参考文献：
  名称：

  HETEROCYCLIC COMPOUNDS AS AUTOTAXIN INHIBITORS

  摘要：

  化合物的结构式（I），其中R，R1，R2，X，X1，Y，Y1，Q，E，n1和n2的含义如权利要求书中所示，是自体磷脂酶抑制剂，可用于肿瘤的治疗。

  公开号：

  US20120115852A1
• 作为产物：
  描述：

  硼酸三甲酯 、 4-氯-2-氟-1-碘苯 在 异丙基溴化镁 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以98%的产率得到4-氯-2-氟苯硼酸
  参考文献：
  名称：

  芳烃衍生物环化合成联苯及其高级同系物

  摘要：

  通过有机锂介导的卤代苯基经由芳烃中间体的环化反应，可以在低温下轻松高效地获得联苯。该合成方案为在C1位置进行直接和受控功能化提供了一个优势。

  DOI：

  10.1002/anie.201708892

文献信息

• [EN] ARYL ETHER-BASE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASES DE TYPE ARYLÉTHER-BASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015038112A1

  公开（公告）日：2015-03-19

  The present disclosure is generally directed to compounds which can inhibit AAK1 (adaptor associated kinase 1), compositions comprising such compounds, and methods for inhibiting AAK1.

  本公开涉及一般可抑制AAK1（适配器相关激酶1）的化合物，包括这些化合物的组合物，以及抑制AAK1的方法。
• CYCLIC ETHER PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20140088117A1

  公开（公告）日：2014-03-27

  Cyclic ether pyrazol-4-yl-heterocyclyl-carboxamide compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, wherein R 2 is a cyclic ether and X is thiazolyl, pyrazinyl, pyridinyl, or pyrimidinyl, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I的环醚吡唑-4-基-杂环基-羧酰胺化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，其中R2为环醚，X为噻唑基、吡啶基、吡啶基或嘧啶基，可用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用公式I化合物进行体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病或相关病理条件的方法。
• Enantioselective Construction of Quaternary All-Carbon Centers via Copper-Catalyzed Arylation of Tertiary Carbon-Centered Radicals
  作者：Lianqian Wu、Fei Wang、Pinhong Chen、Guosheng Liu

  DOI：10.1021/jacs.8b13052

  日期：2019.2.6

  An enantioselective copper-catalyzed arylation of tertiary carbon-centered radicals, leading to quaternary all-carbon stereocenters, has been developed herein. The tertiary carbon-centered radicals, including both benzylic and nonbenzylic radicals, were produced by the addition of trifluoromethyl radical to α-substituted acrylamides, and subsequently captured by chiral aryl copper(II) species to give

  本文开发了一种对映选择性铜催化的叔碳中心基团芳基化，导致季全碳立体中心。叔碳中心自由基，包括苄基和非苄基自由基，是通过将三氟甲基自由基加成到 α-取代的丙烯酰胺中产生的，随后被手性芳基铜 (II) 物种捕获，以产生具有优异对映选择性的 C-Ar 键。重要的是，与叔碳自由基相邻的酰基酰胺基 (CONHAr) 基团对于不对称自由基偶联至关重要。该反应本身具有底物范围广、官能团相容性好、条件温和等特点。
• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20150259357A1

  公开（公告）日：2015-09-17

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , R 2 , R 3 , R 3 ′, L, W, and V are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention

  本发明涉及式（I）的化合物，或其形式，其中环A，R1，R2，R3，R3'，L，W和V如本文所定义，可用作FLAP调节剂。该发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也属于本发明的范围。
• [EN] 1,4-DISUBSTITUTED PYRIDAZINE ANALOGS AND METHODS FOR TREATING SMN-DEFICIENCY-RELATED CONDITIONS<br/>[FR] ANALOGUES DE PYRIDAZINE 1,4-DISUBSTITUÉE ET PROCÉDÉS DE TRAITEMENT DE TROUBLES LIÉS À UNE DÉFICIENCE EN SMN
  申请人：NOVARTIS AG

  公开号：WO2014028459A1

  公开（公告）日：2014-02-20

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt thereof; a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了一种公式(I)的化合物或其药用可接受的盐；一种制造本发明化合物的方法及其治疗用途。本发明进一步提供了一种药物活性剂的组合物和一种药物组合物。

表征谱图