3-溴-5-氯吡啶1-氧化物 | 1221793-62-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 3-溴-5-氯吡啶1-氧化物
• 英文名称: 3-bromo-5-chloropyridine N-oxide
• 英文别名: 3-bromo-5-chloropyridine-N-oxide；3-Bromo-5-chloropyridine 1-oxide；3-bromo-5-chloro-1-oxidopyridin-1-ium
• CAS: 1221793-62-9
• 化学式: C₅H₃BrClNO
• 分子量: 208.442
• InChiKey: PJXHYRWSZICBHI-UHFFFAOYSA-N

物化性质

• 沸点：
  365.4±22.0 °C(Predicted)
• 密度：
  1.82±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.5
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-5-chloropyridine 1-oxide
Synonyms:

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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: 3-Bromo-5-chloropyridine 1-oxide
CAS number: 1221793-62-9

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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: C5H3BrClNO
Molecular weight: 208.4

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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, nitrogen oxides, hydrogen chloride, 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

反应信息

• 作为反应物：
  描述：

  3-溴-5-氯吡啶1-氧化物 在 草酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 5-溴-2,3-二氯吡啶 、 2,5-二氯-3-溴吡啶
  参考文献：
  名称：

  吡啶N-氧化物的高度区域选择性卤化：2-卤代吡啶的实际访问。

  摘要：

  描述了在温和条件下不对称吡啶N-氧化物的高效和区域选择性卤化反应。该方法提供了各种药学上重要的中间体，各种2-卤代吡啶的实用途径。

  DOI：

  10.1021/acs.orglett.5b01057
• 作为产物：
  描述：

  3-溴-5-氯吡啶 在 三氟甲磺酸酐 、 过氧化脲素 作用下， 以 二氯甲烷 为溶剂， 以97%的产率得到3-溴-5-氯吡啶1-氧化物
  参考文献：
  名称：

  亲核加氧剂的性质是无酸金催化末端和内部炔烃转化为1,2-二羰基的关键。

  摘要：

  2,3-二氯吡啶N-氧化物，一种新型的氧转移试剂，可在不存在任何酸添加剂且在温和条件下，将金（I）催化的炔烃氧化为1,2-二羰基的电导，以提供目标物种，包括那些由高度酸敏感性基团衍生的物种。所开发的策略可用于多种炔烃底物，例如末端和内部炔烃，乙酰胺，炔基醚/硫醚，甚至未取代的乙炔（40例；产率高达99％）。通过一锅杂环化成功地将氧化整合到捕获反应性二羰基化合物中，并整合到六元氮杂杂环的合成中。这种无酸合成路线也成功地用于天然1,2-二酮的全合成。

  DOI：

  10.1021/acs.joc.9b02785

文献信息

• Highly Regioselective Halogenation of Pyridine <i>N</i>-Oxide: Practical Access to 2-Halo-Substituted Pyridines
  作者：Ying Chen、Jinkun Huang、Tsang-Lin Hwang、Maosheng J. Chen、Jason S. Tedrow、Robert P. Farrell、Matthew M. Bio、Sheng Cui

  DOI：10.1021/acs.orglett.5b01057

  日期：2015.6.19

  A highly efficient and regioselective halogenation reaction of unsymmetrical pyridine N-oxide under mild conditions is described. The methodology provides a practical access to various 2-halo-substituted pyridines, which are pharmaceutically important intermediates.

  描述了在温和条件下不对称吡啶N-氧化物的高效和区域选择性卤化反应。该方法提供了各种药学上重要的中间体，各种2-卤代吡啶的实用途径。
• Novel pyridine derivatives and processes for their synthesis
  申请人：PFIZER INC.

  公开号：EP0445950A1

  公开（公告）日：1991-09-11

  The present invention relates to processes and intermediates for the preparation of spiro-hetero-azolones. The latter compounds are useful as aldose reductase inhibitors.

  本发明涉及制备螺杂环唑酮的工艺和中间体。后一种化合物可用作醛糖还原酶抑制剂。
• US5068333A
  申请人：——

  公开号：US5068333A

  公开（公告）日：1991-11-26
• US5336771A
  申请人：——

  公开号：US5336771A

  公开（公告）日：1994-08-09
• US5436344A
  申请人：——

  公开号：US5436344A

  公开（公告）日：1995-07-25