3-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-propionitrile | 2361-34-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: 3-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-propionitrile
• 英文别名: 1-<β-Cyano-aethyl>-3-methyl-pyrazolon-(5)；1-(2-Cyano-ethyl)-3-methyl-pyrazol-5-on；3-Methyl-1-(2-cyan-ethyl)-pyrazolon-(5)；3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-YL)propanenitrile；3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanenitrile
• CAS: 2361-34-4
• 化学式: C₇H₉N₃O
• 分子量: 151.168
• InChiKey: KSTPDBWPPXYJBA-UHFFFAOYSA-N

物化性质

• 熔点：
  111-111.5 °C
• 沸点：
  293.6±42.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  56.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile
Synonyms: 3-(3-Methyl-5-oxo-4H-pyrazol-1-yl)propanenitrile

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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-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile
CAS number: 2361-34-4

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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, refrigerated.
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: C7H9N3O
Molecular weight: 151.2

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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.

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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：

  1-acetyl-5-hydroxy-2-phenyltetrahydro-1H-pyrazole 、 3-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-propionitrile 在 AE-cellulose 作用下， 以 苯 为溶剂， 反应 10.0h， 以48%的产率得到3-(2-Acetyl-5'-hydroxy-3'-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-[3,4']bipyrazolyl-1'-yl)-propionitrile
  参考文献：
  名称：

  Reactions of hydroxyazolidines with π-donor heterocycles. 2. Reaction of 1-acetyl-5-hydroxypyrazolidines with pyrazol-5-ones on the surface of adsorbents

  摘要：

  DOI：

  10.1007/bf02311329
• 作为产物：
  描述：

  2-氰基乙基肼 、 alkaline earth salt of/the/ methylsulfuric acid 以 二氯甲烷 为溶剂， 反应 22.0h， 以56%的产率得到3-(3-methyl-5-oxo-2,5-dihydro-pyrazol-1-yl)-propionitrile
  参考文献：
  名称：

  A Polymer-Bound 1,3-Diketone:A Highly Efficient Scavenger for Hydrazines, and Primary Amines

  摘要：

  开发了一种1,3-二酮树脂，作为选择性清除肼的基础。此外，它还可以用于在存在二级胺的情况下选择性去除一级胺，这在还原烷基化的纯化中具有重要意义。该树脂的特异性基于通过其聚合物附加的吡唑对肼的捕获，以及通过其烯胺对一级胺的捕获。

  DOI：

  10.1055/s-2003-39295

文献信息

• O‐Acylation of 3‐Methylpyrazol‐5‐ones with Acylisothiocyanates
  作者：Mykhaylo V. Vovk、Andrij V. Bol'but、Pavlo S. Lebed'

  DOI：10.1081/scc-120030702

  日期：2004.12.31

  Abstract 3‐Methylpyrazol‐5‐ones 1 react by the O‐acylation pattern with acylisothiocyanates 2 in the solvent mixture ethanol–dioxane in the presence of the equimolar amount of potassium hydroxide to produce 5‐acyloxy‐3‐methyl‐1H‐pyrazoles 3.

  摘要 在等摩尔量的氢氧化钾存在下，3-甲基吡唑-5-酮 1 通过 O-酰化模式与酰基异硫氰酸酯 2 在溶剂混合物乙醇-二恶烷中反应，生成 5-酰氧基-3-甲基-1H-吡唑 3 .
• A Polymer-Bound 1,3-Diketone:A Highly Efficient Scavenger for Hydrazines, and Primary Amines
  作者：Uwe Schön、Andreas Kirschning、Josef Messinger、Nuria Merayo、Grzegorz Juszkiewicz

  DOI：10.1055/s-2003-39295

  日期：——

  A 1,3-diketone resin was developed as the basis for a selective scavenger for hydrazines. In addition, it can be employed for the selective removal of primary amines in the presence of secondary amines which is of fundamental importance in the purification of reductive alkylations. The resin’s specificity is based on the sequestration of the hydrazine via their polymer-attached pyrazoles and of the primary amines via their enamines.

  开发了一种1,3-二酮树脂，作为选择性清除肼的基础。此外，它还可以用于在存在二级胺的情况下选择性去除一级胺，这在还原烷基化的纯化中具有重要意义。该树脂的特异性基于通过其聚合物附加的吡唑对肼的捕获，以及通过其烯胺对一级胺的捕获。
• Reactions of hydroxyazolidines with π-donor heterocycles. 2. Reaction of 1-acetyl-5-hydroxypyrazolidines with pyrazol-5-ones on the surface of adsorbents
  作者：L. A. Sviridova、G. A. Golubeva、I. V. Dlinnykh、I. F. Leshcheva、L. D. Ashkinadze、V. V. Nesterov、M. Yu. Antipin

  DOI：10.1007/bf02311329

  日期：1998.8