2-氯-3-甲基-4-硝基吡啶 1-氧化物 | 60323-95-7

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 2-氯-3-甲基-4-硝基吡啶 1-氧化物
• 中文别名: 2-氯-3-甲基-4-硝基吡啶1-氧化物
• 英文名称: 2-chloro-3-methyl-4-nitropyridine N-oxide
• 英文别名: 2-Chloro-3-methyl-4-nitropyridine 1-oxide；2-chloro-3-methyl-4-nitro-1-oxidopyridin-1-ium
• CAS: 60323-95-7
• 化学式: C₆H₅ClN₂O₃
• mdl: MFCD01194031
• 分子量: 188.57
• InChiKey: HFWNDVWSHMKOQY-UHFFFAOYSA-N

物化性质

• 熔点：
  145-146℃
• 密度：
  1.53

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  3

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: 2-Chloro-3-methyl-4-nitropyridine 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: 2-Chloro-3-methyl-4-nitropyridine 1-oxide
CAS number: 60323-95-7

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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: C6H5ClN2O3
Molecular weight: 188.6

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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.

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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-氯-3-甲基-4-硝基吡啶 1-氧化物 在 molybdenum hexacarbonyl 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以68%的产率得到2-chloro-3-methyl-4-nitropyridine
  参考文献：
  名称：

  Hemetsberger-Knittel、Leimgruber-Batcho 和 Bartoli 反应之旅：接触几种羟基 5-和 6-氮杂吲哚

  摘要：

  描述了各种 5-和 6-氮杂吲哚、在临床开发中经常作为分子组成部分的杂环结构及其单羟基类似物的制备。研究了依赖于从头吡咯环形成的不同策略，感谢Hemetsberger-Knittel、Bartoli和Leimgruber-Batcho方法，得到4-和7-单羟基5-和6-氮杂吲哚。氧原子的关键引入是从卤素衍生物中进行的，在有或没有铜催化剂的碱性条件下使用亲核取代反应。一些初步的氧化反应表明，在 Salcomine 存在下使用分子氧作为催化剂，从单羟基氮杂吲哚合成氮杂醌吲哚结构是不可能的。

  DOI：

  10.1002/hlca.202100211
• 作为产物：
  描述：

  2-chloro-3-methyl-pyridine-1-oxide ; hydrochloride 在 硫酸 、 硝酸 作用下， 生成 2-氯-3-甲基-4-硝基吡啶 1-氧化物
  参考文献：
  名称：

  Preparation and Reactions of 2-Nitropyridine-1-oxides

  摘要：

  DOI：

  10.1021/ja01570a070

文献信息

• Solvent effect and quantum chemical calculations of the electron energy levels for nitro derivatives of 2-(N-methylamino)-picolines
  作者：J. Lorenc

  DOI：10.1016/j.molstruc.2005.03.017

  日期：2005.6

  Electronic absorption spectra of 2-(N-methylamino)-3-methyl-4-nitropyridine (M3M4NP), 2- (N-methylamino)-5-methyl-4-nitropyridine (M5M4NP), 2-(N-methylamino)-3-methyl-5-nitropyridine (M3M5NP) and 2-(N-methylamino)-5-methyl-3-nitropyridine (M5M3NP) in the ethyl alcohol, acetonitrile and n-heptane solution as well as solid state have been measured at room temperature. The influence of the solvent and substitution on polar and non-polar properties has been discussed. The results obtained by the ab initio TD DFT quantum calculations using MPW1PW91 and B3LYP functional and 6-31G(d,p) basis have been compared with that of experimental values. (c) 2005 Elsevier B.V. All rights reserved.
• Synthesis of nitro derivatives of 2-alkylamino-4-nitropicolines and their N-oxides
  作者：J. Lorenc、A. Puszko

  DOI：10.1007/bf02290941

  日期：1998.5
• Excited electronic states of 2-ethylamino-(3 or 5)-methyl-4-nitropyridine and 2-methylamino-(3 or 5)-methyl-4-nitropyridine
  作者：J. Lorenc、E. Kucharska、J. Hanuza、H. Chojnacki

  DOI：10.1016/j.molstruc.2004.05.029

  日期：2004.11

  Electronic absorption spectra of 2-methylamino-, 2-ethylamino-3-methyl-4-nitropyridine and 2-ethylamino-, 2-methylamino-5-methyl-4-nitropyridine in the solid state and ethyl alcohol solution have been measured at room temperature. Their luminescence spectra and life times have been recorded at room and liquid helium temperatures. The energy sequence of the singlet and triplet states has been calculated for optimised geometry of the molecules and compared to the experimental values. The results of ab initio TD DFT quantum calculations using MPW1PW91 density functional 6-31G(d,p) basis set have been analysed. (C) 2004 Elsevier B.V. All rights reserved.
• PUSZKO A.; TALIK Z., PR. NAUK. AE WROCLAWIU, 1979, NO 140, 63-73
  作者：PUSZKO A.、 TALIK Z.

  DOI：——

  日期：——
• PUSZKO A.; TALIK Z., PR. NAUK AE WROCLAWIU, 1980, NO 167, 177-189
  作者：PUSZKO A.、 TALIK Z.

  DOI：——

  日期：——