3-苄基-5-(氯甲基)-1,2,4-恶二唑 | 51802-77-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-苄基-5-(氯甲基)-1,2,4-恶二唑
• 英文名称: 5-(chloromethyl)-3-benzyl-1,2,4-oxadiazole
• 英文别名: 3-benzyl-5-chloromethyl-[1,2,4]oxadiazole；3-benzyl-5-chloromethyl-1,2,4-oxadiazole；3-Benzyl-5-chlormethyl-1,2,4-oxadiazol；5-Chlormethyl-3-benzyl-1,2,4-oxadiazol；3-Benzyl-5-(chloromethyl)-1,2,4-oxadiazole
• CAS: 51802-77-8
• 化学式: C₁₀H₉ClN₂O
• mdl: MFCD08273449
• 分子量: 208.647
• InChiKey: RUERNNLQCZMFKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Benzyl-5-(chloromethyl)-1,2,4-oxadiazole
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.
3-Benzyl-5-(chloromethyl)-1,2,4-oxadiazole
Ingredient name:
CAS number: 51802-77-8

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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, refrigerated.

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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: C10H9ClN2O
Molecular weight: 208.6

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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：

  3-苄基-5-(氯甲基)-1,2,4-恶二唑 在 sodium azide 作用下， 以 水 、 丙酮 为溶剂， 以94%的产率得到5-(azidomethyl)-3-benzyl-1,2,4-oxadiazole
  参考文献：
  名称：

  在室温下催化施陶丁格的还原

  摘要：

  我们报道了在室温下有效的Staudinger催化还原反应，该反应能够以优异的收率从叠氮化物制备结构多样的胺。该反应基于催化量的三苯基膦作为膦源和二苯基二硅氧烷作为还原剂的使用。我们的Staudinger催化还原具有很高的化学选择性，例如叠氮化物相对于其他常见官能团（包括腈，烯烃，炔烃，酯和酮）的还原。

  DOI：

  10.1021/acs.joc.9b00831
• 作为产物：
  描述：

  Phenylessigsaeure-amid-oxim-chloracetat 以 甲苯 为溶剂， 生成 3-苄基-5-(氯甲基)-1,2,4-恶二唑
  参考文献：
  名称：

  1,2,4-恶二唑。IV。一系列取代的氨基烷基-1,2,4-恶二唑的合成及药理特性。

  摘要：

  DOI：

  10.1021/jm50018a009
• 作为试剂：
  描述：

  N’-羟基-2-苯基ETHANIMIDAMIDE 、 甲苯 、 氯乙酸酐 、 在 甲苯 、 magnesium sulfate 、 3-苄基-5-(氯甲基)-1,2,4-恶二唑 作用下， 以 水 为溶剂， 反应 4.0h， 以of 100-108 (0.04 mm) is obtained的产率得到3-苄基-5-(氯甲基)-1,2,4-恶二唑
  参考文献：
  名称：

  Insecticidal compositions containing 1,2,4-oxadiazole and thiadiazole

  摘要：

  本发明描述了1,2,4-噁二唑和噻二唑酯类化合物以及含有它们的组合物。这些酯类化合物可用作杀虫剂。

  公开号：

  US03956498A1

文献信息

• 3-Benzyl-5-[2-(4-chlorophenyl)3-methyl butyryloxy alkyl] oxadiazole
  申请人：Stauffer Chemical Company

  公开号：US04096273A1

  公开（公告）日：1978-06-20

  Compounds of the formula ##STR1## IN WHICH R.sup.1 is hydrogen or alkyl having 1 to 4 carbon atoms and Y is hydrogen or chlorine, useful as insecticides.

  式子为##STR1##的化合物，其中R.sup.1是氢或1至4个碳原子的烷基，Y是氢或氯，可用作杀虫剂。
• US3956498A
  申请人：——

  公开号：US3956498A

  公开（公告）日：1976-05-11
• US4096273A
  申请人：——

  公开号：US4096273A

  公开（公告）日：1978-06-20
• WO2023/229375
  申请人：——

  公开号：——

  公开（公告）日：——
• Catalytic Staudinger Reduction at Room Temperature
  作者：Danny C. Lenstra、Joris J. Wolf、Jasmin Mecinović

  DOI：10.1021/acs.joc.9b00831

  日期：2019.5.17

  catalytic Staudinger reduction at room temperature that enables the preparation of a structurally diverse set of amines from azides in excellent yields. The reaction is based on the use of catalytic amounts of triphenylphosphine as a phosphine source and diphenyldisiloxane as a reducing agent. Our catalytic Staudinger reduction exhibits a high chemoselectivity, as exemplified by reduction of azides

  我们报道了在室温下有效的Staudinger催化还原反应，该反应能够以优异的收率从叠氮化物制备结构多样的胺。该反应基于催化量的三苯基膦作为膦源和二苯基二硅氧烷作为还原剂的使用。我们的Staudinger催化还原具有很高的化学选择性，例如叠氮化物相对于其他常见官能团（包括腈，烯烃，炔烃，酯和酮）的还原。