2.3-二氟-4-甲氧基苯硼酸 | 170981-41-6

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2.3-二氟-4-甲氧基苯硼酸
• 中文别名: 2,3-二氟-4-甲氧基苯基硼酸；2,3-二氟-4-甲氧基苯硼酸
• 英文名称: (2,3-difluoro-4-methoxyphenyl)boronic acid
• 英文别名: 2,3-difluoro-4-methoxybenzeneboronic acid；(4-methoxy-2,3-difluorophenyl)boronic acid；2,3-Difluoro-4-methoxyphenylboronic acid
• CAS: 170981-41-6
• 化学式: C₇H₇BF₂O₃
• mdl: MFCD07368234
• 分子量: 187.939
• InChiKey: HIWYFMBSFSTYGU-UHFFFAOYSA-N

物化性质

• 沸点：
  304.3±52.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.67
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 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
2,3-Difluoro-4-methoxyphenylboronic 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.
2,3-Difluoro-4-methoxyphenylboronic acid
Ingredient name:
CAS number: 170981-41-6

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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: C7H7BF2O3
Molecular weight: 187.9

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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.

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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：

  2.3-二氟-4-甲氧基苯硼酸 在 双氧水 、 盐酸 作用下， 以 水 为溶剂， 反应 2.0h， 以90.1%的产率得到2,3-二氟-4-甲氧基苯酚
  参考文献：
  名称：

  一种2,3-二氟-4-烷氧基苯酚的合成工艺

  摘要：

  本发明公开了一种2,3‑二氟‑4‑烷氧基苯酚的合成工艺，属于有机合成技术领域。以2,3‑二氟苯烷基醚为原料，在超低温条件下正丁基锂进行锂化，再与硼酸酯反应，加入碱淬灭后得到2,3‑二氟‑4‑烷氧基苯硼酸盐，接着在双氧水存在下氧化后，酸解得到2,3‑二氟‑4‑烷氧基苯酚，纯化后产品纯度可达99.95％以上，杂质低于50ppm，满足电子级产品的需要。本发明利用硼酸可以与碱形成盐，溶解于水中，在与双氧水氧化时均相反应进行氧化反应，反应条件温和，杂质少，产品纯度高，溶剂可回收套用，容易实现工业化生产。

  公开号：

  CN110922306B
• 作为产物：
  描述：

  4-溴-2,3-二氟苯酚 在 叔丁基锂 、 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 正戊烷 为溶剂， 反应 90.75h， 生成 2.3-二氟-4-甲氧基苯硼酸
  参考文献：
  名称：

  [EN] FUSED PENTACYCLIC ANTI - PROLIFERATIVE COMPOUNDS
  [FR] COMPOSÉS PENTACYCLIQUES FUSIONNÉS ANTI-PROLIFÉRATIFS

  摘要：

  本发明涉及式(I)的新化合物，其中X、Q、R1、R2、R3、R4、R5、R6、R7、R8、R21、R22和R23如本文所定义。式(I)的化合物是端粒酶酶功能的抑制剂，因此对于治疗细胞增殖紊乱，如癌症，是有用的。

  公开号：

  WO2012175991A1

文献信息

• [EN] NOVEL IMIDAZOPYRAZINE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS D'IMIDAZOPYRAZINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021249896A1

  公开（公告）日：2021-12-16

  The invention provides novel imidazopyrazine derivatives having the general formula (I), wherein Rx and R3 to R5 are as described herein (formula (I)) or pharmaceutically acceptable salts thereof. Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and resulting diseases.

  这项发明提供了具有一般式(I)的新型咪唑吡嗪衍生物，其中Rx和R3至R5如本文所述（式(I)）或其药学上可接受的盐。还提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及由此导致的疾病的方法。
• NK-1 AND SEROTONIN TRANSPORTER INHIBITORS
  申请人：Degnan P. Andrew

  公开号：US20070249607A1

  公开（公告）日：2007-10-25

  The invention encompasses compounds of Formula I, including pharmaceutically acceptable salts, their pharmaceutical compositions, and their use in treating disorders associated with an excess or imbalance of tachykinins or serotonin or both.

  这项发明涵盖了公式I的化合物，包括药用盐，它们的药物组合物，以及它们在治疗与过多或不平衡的速激肽或血清素或两者都有关的疾病中的用途。
• [EN] NOVEL HETEROCYCLIC COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROCYCLIQUES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021148420A1

  公开（公告）日：2021-07-29

  The invention provides novel heterocyclic compounds having thegeneral formula (I), and pharmaceutically acceptable salts thereof, wherein R1 to R4, m, n, and p are as described herein. Formula (I). Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and resulting diseases.

  这项发明提供了具有通式（I）的新型杂环化合物及其药学上可接受的盐，其中R1至R4、m、n和p如本文所述。通式（I）。还提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及由此导致的疾病的方法。
• [EN] IMIDAZOPYRAZINE DERIVATIVES AS ANTIBACTERIAL AGENTS<br/>[FR] DÉRIVÉS D'IMIDAZOPYRAZINE EN TANT QU'AGENTS ANTIBACTÉRIENS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2020126952A1

  公开（公告）日：2020-06-25

  The invention provides novel imidazopyrazine derivatives having the general formula (I), wherein A and R1 to R11 are as described herein formula (I) and pharmaceutically acceptable salts thereof. Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and resulting diseases.

  这项发明提供了具有通式（I）的新型咪唑吡嗪衍生物，其中A和R1至R11如本文所述的通式（I），以及其药学上可接受的盐。还提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及由此导致的疾病的方法。
• [EN] NOVEL IMIDAZOPYRAZINE DERIVATIVES AS ANTIBACTERIALS<br/>[FR] NOUVEAUX DÉRIVÉS D'IMIDAZOPYRAZINE EN TANT QU'ANTIBACTÉRIENS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2020126953A1

  公开（公告）日：2020-06-25

  The invention provides novel imidazopyrazine derivatives having general formula (I), wherein R1 to R11 are as described herein, and pharmaceutically acceptable salts thereof. Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and related diseases.

  这项发明提供了具有通式（I）的新型咪唑吡嗪衍生物，其中R1至R11如本文所述，并其药学上可接受的盐。还提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及相关疾病的方法。