5-(2-硝基苯基)-1,3,4-噁二唑-2(3H)-酮 | 83725-79-5

• 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: 5-(2-硝基苯基)-1,3,4-噁二唑-2(3H)-酮
• 英文名称: 5-(2-nitrophenyl)-1,3,4-oxadiazole-2(3H)-one
• 英文别名: 5-(2-Nitrophenyl)-1,3,4-oxadiazolin-2-one；5-(2-nitrophenyl)-3H-[1,3,4]oxadiazol-2-one；5-(2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
• CAS: 83725-79-5
• 化学式: C₈H₅N₃O₄
• mdl: MFCD19673273
• 分子量: 207.145
• InChiKey: ZJSUVFMYVANOMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  96.5
• 氢给体数：
  1
• 氢受体数：
  5

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(2-Nitrophenyl)-3H-1,3,4-oxadiazol-2-one
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: 5-(2-Nitrophenyl)-3H-1,3,4-oxadiazol-2-one
CAS number: 83725-79-5

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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: C8H5N3O4
Molecular weight: 207.1

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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：

  5-(2-硝基苯基)-1,3,4-噁二唑-2(3H)-酮 在 palladium-carbon 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 以to give 5-(2-aminophenyl)-3H-[1,3,4]oxadiazol-2-one (315 mg, 82%)的产率得到5-(2-胺苯基)-2,3-二氢-1,3,4-噁二唑-2-酮
  参考文献：
  名称：

  PENTADIENAMIDE DERIVATIVES

  摘要：

  本发明提供了一种由以下公式（I）表示的五二烯酰胺衍生物：（其中，R1代表取代或未取代的芳基或取代或未取代的芳香杂环基；R2代表取代或未取代的芳基，取代或未取代的芳香杂环基，取代或未取代的杂环螺环基或类似物；R3代表氢原子或与R4及其相邻的氮原子结合形成取代或未取代的杂环基；R4代表取代或未取代的芳基，取代或未取代的芳香杂环基，取代或未取代的杂环螺环基或类似物，或与R3及其相邻的氮原子结合形成取代或未取代的杂环基；R5、R6和R7可以相同也可以不同，每个代表氢原子或甲基）或其药学上可接受的盐等。

  公开号：

  US20090203667A1
• 作为产物：
  描述：

  2-硝基亚苯基肼 以 吡啶 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-(2-硝基苯基)-1,3,4-噁二唑-2(3H)-酮
  参考文献：
  名称：

  Some 1-aroyl-4,4-dialkylsemicarbazides and their cyclization to afford 5-aryl-1,3,4-oxadiazol-2(3H)-ones

  摘要：

  DOI：

  10.1007/bf00810111

文献信息

• Substituted phenyl derivatives, their preparation and use
  申请人：Neurosearch A/S

  公开号：US06297261B1

  公开（公告）日：2001-10-02

  A compound having the formula (I) or a pharmaceutically acceptable salt thereof where the variables are defined in the specification are useful in the treatment of sickle-cell anemia.

  具有公式(I)或其药物可接受的盐的化合物，其中变量在说明书中定义，可用于治疗镰状细胞贫血。
• PENTADIENAMIDE DERIVATIVE
  申请人：Kyowa Hakko Kirin Co., Ltd.

  公开号：EP2050734A1

  公开（公告）日：2009-04-22

  The present invention provides a pentadienamide derivative represented by the formula (I): (wherein R1 represents substituted or unsubstituted aryl or a substituted or unsubstituted aromatic heterocyclic group; R2 represents substituted or unsubstituted aryl, a substituted or unsubstituted aromatic heterocyclic group, a substituted or unsubstituted heteroalicyclic group, or the like; R3 represents a hydrogen atom or is combined together with R4 and the adjacent nitrogen atom thereto to form a substituted or unsubstituted heterocyclic group; R4 represents substituted or unsubstituted aryl, a substituted or unsubstituted aromatic heterocyclic group, a substituted or unsubstituted heteroalicyclic group, or the like, or is combined together with R3 and the adjacent nitrogen atom thereto to form a substituted or unsubstituted heterocyclic group; and R5, R6, and R7 may be the same or different, and each represents a hydrogen atom or methyl) or a pharmaceutically acceptable salt thereof, and the like.

  本发明提供了一种由式(I)表示的戊二烯酰胺衍生物:(其中R1代表取代或未取代的芳基或取代或未取代的芳香族杂环基；R2代表取代或未取代的芳基、取代或未取代的芳香族杂环基、取代或未取代的杂环螺环基或类似物；R3代表氢原子或与R4及其相邻的氮原子结合形成取代或未取代的杂环基；R4代表取代或未取代的芳基、取代或未取代的芳香族杂环基、取代或未取代的杂环螺环基或类似物，或与R3及其相邻的氮原子结合形成取代或未取代的杂环基；R5、R6和R7可以相同也可以不同，每个代表氢原子或甲基)或其药学上可接受的盐等。
• Herbicidal sulfonamides
  申请人：E. I. Du Pont de Nemours and Company

  公开号：US04695311A1

  公开（公告）日：1987-09-22

  This invention relates to ortho-(isoxazolyl, isothiazolyl, pyrazolyl, thiadiazolyl, oxadiazolyl, and triazolyl)benzenesulfonamides and their use as herbicides.

  本发明涉及ortho-(异噁唑基，异硫唑基，吡唑基，噻二唑基，氧二唑基和三唑基)苯磺酰胺及其作为除草剂的用途。
• Chau, Nguyen; Saegusa, Yasuo; Iwakura, Yoshio, Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 541 - 544
  作者：Chau, Nguyen、Saegusa, Yasuo、Iwakura, Yoshio

  DOI：——

  日期：——
• Baumgarten, Henry E.; Hwang, Deng-Ruey; Rao, T. N., Journal of Heterocyclic Chemistry, 1986, vol. 23, p. 945 - 949
  作者：Baumgarten, Henry E.、Hwang, Deng-Ruey、Rao, T. N.

  DOI：——

  日期：——