2-溴-6-氟苯甲醚 | 845829-94-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲醚系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-溴-6-氟苯甲醚
• 中文别名: 3-氟-2-甲氧基溴苯
• 英文名称: 1-bromo-3-fluoro-2-methoxybenzene
• 英文别名: 2-bromo-6-fluoroanisol；1-bromo-2-methoxy-3-fluorobenzene；2-bromo-6-fluoroanisole
• CAS: 845829-94-9
• 化学式: C₇H₆BrFO
• 分子量: 205.026
• InChiKey: RLSQPLJXDTXSCL-UHFFFAOYSA-N

物化性质

• 沸点：
  208.6±20.0 °C(Predicted)
• 密度：
  1.531±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2909309090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-6-fluoroanisole
Synonyms: 1-Bromo-3-fluoro-2-methoxybenzene

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Bromo-6-fluoroanisole
CAS number: 845829-94-9

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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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.
Store in closed vessels.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H6BrFO
Molecular weight: 205.0

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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, hydrogen fluoride, hydrogen bromide.

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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

合成2-溴-6-氟苯甲醚的过程如下：以3,4-二氟硝基苯为起始原料，依次经过亲电取代、还原和重氮化脱氨基步骤制得。

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  2-溴-6-氟苯酚	2-bromo-6-fluorophenol	2040-89-3	C6H4BrFO	191.0
  3-溴-5-氟-4-甲氧基苯胺	3-bromo-5-fluoro-4-methoxyaniline	875664-44-1	C7H7BrFNO	220.041

反应信息

• 作为反应物：
  描述：

  2-溴-6-氟苯甲醚 在 tris-(dibenzylideneacetone)dipalladium(0) 、 1,2,3,4,5-五苯基-1′-(二叔丁基膦)二茂铁 、 三溴化硼 作用下， 以 乙醚 、 正庚烷 为溶剂， 反应 0.91h， 生成 methyl 2-(3-fluoro-2-hydroxyphenyl)acetate
  参考文献：
  名称：

  [EN] AMINOMETHYL-BIARYL DERIVATIVES AS COMPLEMENT FACTOR D INHIBITORS AND USES THEREOF
  [FR] DÉRIVÉS D'AMINOMÉTHYL-BIARYL EN TANT QU'INHIBITEURS DU FACTEUR D DU COMPLÉMENT ET LEURS UTILISATIONS

  摘要：

  本发明提供了一种公式(I)的化合物，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。

  公开号：

  WO2015009977A1
• 作为产物：
  描述：

  2-氟苯酚 在 palladium 10% on activated carbon 、 氢气 、 硝酸 、 potassium carbonate 、 sodium nitrite 作用下， 以 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， -5.0~60.0 ℃ 、379.22 kPa 条件下， 反应 11.0h， 生成 2-溴-6-氟苯甲醚
  参考文献：
  名称：

  [EN] INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL
  [FR] INHIBITEURS DU CANAL POTASSIQUE MÉDULLAIRE EXTERNE RÉNAL

  摘要：

  本发明提供了式Ia的化合物及其药用可接受的盐，这些化合物是ROMK（Kir1.1）通道的抑制剂。这些化合物可用作利尿剂和/或钠利尿剂，并用于治疗和预防包括高血压、心力衰竭以及与过多盐分和水分潴留有关的医疗状况等心血管疾病。

  公开号：

  WO2013028474A1

文献信息

• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20140221310A1

  公开（公告）日：2014-08-07

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , L and R 2 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）化合物，或其形式，其中环A，R1，L和R2如本文所定义，作为FLAP调节剂有用。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] ISOTHIAZOLOQUINOLONES AND RELATED COMPOUNDS AS ANTI-INFECTIVE AGENTS<br/>[FR] ANTI-INFECTIEUX A BASE D'ISOTHIAZOLOQUINOLONES ET DE SELS CORRESPONDANTS
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2005019228A1

  公开（公告）日：2005-03-03

  The invention provides compounds and salts of Formula (I) and Formula (II): which possess antimicrobial activity. The invention also provides novel synthetic intermediates useful in making compounds of Formula (I) and Formula (II). The variables A1, R2, R3, R5, R6, R7, A8 and R9 are defined herein. Certain compounds of Formula (I) and Formula (II) disclosed herein are potent and selective inhibitors of bacterial DNA synthesis and bacterial replication. The invention also provides antimicrobial compositions, including pharmaceutical compositions, containing one or more compounds of Formula (I) or Formula (II) and one or more carriers, excipients, or diluents. Such compositions may contain a compound of Formula (I) or Formula (II) as the only active agent or may contain a combination of a compound of Formula (I) or Formula (II) and one or more other active agents. The invention also provides methods for treating microbial infections in animals.

  本发明提供了具有抗菌活性的公式(I)和公式(II)的化合物及盐类：本发明还提供了用于制造公式(I)和公式(II)化合物的新的合成中间体。变量A1、R2、R3、R5、R6、R7、A8和R9在此文中定义。本文披露的某些公式(I)和公式(II)化合物是细菌DNA合成和细菌复制的强效和选择性抑制剂。本发明还提供了含有一种或多种公式(I)或公式(II)化合物以及一种或多种载体、辅料或稀释剂的抗菌组合物，包括药物组合物。这样的组合物可以只含有公式(I)或公式(II)的化合物作为唯一的活性成分，也可以含有公式(I)或公式(II)的化合物与一种或多种其他活性成分的组合。本发明还提供了用于治疗动物微生物感染的方法。
• Ruthenium-Catalyzed Site-Selective Intramolecular Silylation of Primary C–H Bonds for Synthesis of Sila-Heterocycles
  作者：Huaquan Fang、Wenjun Hou、Guixia Liu、Zheng Huang

  DOI：10.1021/jacs.7b06798

  日期：2017.8.23

  medicinal chemistry. Moreover, organosilanes are valuable synthetic intermediates for fine chemicals and materials. Transition metal-catalyzed C-H silylation has become an important strategy for C-Si bond formations. However, despite the great advances in aromatic C(sp2)-H bond silylations, catalytic methods for aliphatic C(sp3)-H bond silylations are relatively rare. Here we report a pincer ruthenium

  将硅元素掺入具有生物活性的有机分子在药物化学中受到越来越多的关注。此外，有机硅烷是精细化学品和材料的宝贵合成中间体。过渡金属催化的 CH 硅烷化已成为 C-Si 键形成的重要策略。然而，尽管在芳族 C(sp2)-H 键硅烷化方面取得了很大进展，但脂肪族 C(sp3)-H 键硅烷化的催化方法相对较少。在这里，我们报告了一种钳状钌催化剂，用于与杂原子（O、N、Si、Ge）相邻的各种初级 C(sp3)-H 键的分子内硅烷化，包括 CH 键 α 到 O、N 和 Ge 的第一次分子内硅烷化。该方法为新型含硅五元 [1,3]-硅杂环提供了一种通用的、综合有效的方法，包括氧杂环戊烷、氮杂硅氧烷、二硅杂环和锗硅烷。阐明了五类 C(sp3)-H 键对 Ru 催化的甲硅烷基化反应的趋势。机理研究表明，决定速率的步骤是 CH 键断裂，其中涉及作为关键中间体的钌甲硅烷基复合物，而 η2-甲硅烷基氢化钌物种被确定为非循环中间体。
• [EN] N-HETEROARYLALKYL-2-(HETEROCYCLYL AND HETEROCYCLYLMETHYL) ACETAMIDE DERIVATIVES AS SSTR4 AGONISTS<br/>[FR] DÉRIVÉS DE N-HÉTÉROARYLALKYLE-2-(HÉTÉROCYCLYLE ET HÉTÉROCYCLYLMÉTHYLE) ACÉTAMIDE UTILISÉS EN TANT QU'AGONISTES DE SSTR4
  申请人：TAKEDA PHARMACEUTICALS CO

  公开号：WO2021202781A1

  公开（公告）日：2021-10-07

  Disclosed are compounds of Formula 1, and pharmaceutically acceptable salts thereof, wherein L, n, R1, R2, R6, R7, R8, R9, R10, X3, X4 and X5 are defined in the specification. This disclosure also relates to materials and methods for preparing compounds of Formula 1, to pharmaceutical compositions which contain them, and to their use for treating diseases, disorders, and conditions associated with SSTR4.

  揭示了Formula 1的化合物及其药用盐，其中L、n、R1、R2、R6、R7、R8、R9、R10、X3、X4和X5在说明书中有定义。本公开还涉及制备Formula 1化合物的材料和方法，包含它们的药物组合物，以及它们用于治疗与SSTR4相关的疾病、疾患和症状的用途。
• KRAS G12C INHIBITORS
  申请人：Mirati Therapeutics, Inc.

  公开号：US20190144444A1

  公开（公告）日：2019-05-16

  The present invention relates to compounds that inhibit KRas G12C. In particular, the present invention relates to compounds that irreversibly inhibit the activity of KRas G12C, pharmaceutical compositions comprising the compounds and methods of use therefor.

  本发明涉及抑制KRas G12C的化合物。特别地，本发明涉及不可逆抑制KRas G12C活性的化合物、包含这些化合物的药物组合物及其使用方法。