3-氟-5-硝基苯甲醛 | 108159-96-2

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲醛系列
• 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-氟-5-硝基苯甲醛
• 中文别名: 5-硝基-3-氟苯甲醛
• 英文名称: 3-fluoro-5-nitrobenzaldehyde
• CAS: 108159-96-2
• 化学式: C₇H₄FNO₃
• 分子量: 169.112
• InChiKey: BNZAUKCPEARMKF-UHFFFAOYSA-N

物化性质

• 熔点：
  47-49 °C
• 沸点：
  265℃
• 密度：
  1.443
• 闪点：
  114℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  温度：2-8℃，在惰性气体氛围下进行。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluoro-5-nitrobenzaldehyde
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-Fluoro-5-nitrobenzaldehyde
CAS number: 108159-96-2

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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: C7H4FNO3
Molecular weight: 169.1

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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, hydrogen fluoride.

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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-氟-5-硝基苯甲醛 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以88%的产率得到3-氟-5-硝基苯甲醇
  参考文献：
  名称：

  苯并氮杂-杂的异二氢吲哚通过三甲亚胺叶立德与二硝基芳烃的分子内（3 + 2）-环加成反应

  摘要：

  带有3,5-二硝基苯基侧基的氨基苯甲醛与N-取代的α-氨基酸发生热反应，形成前所未有的苯并氮杂稠合的异二氢吲哚。反应通过脱芳香化/再芳香化顺序进行，该顺序涉及原位形成的甲亚胺基立德和二硝基芳烃之间的分子内（3 + 2）-环加成。基于环状，α-单-和α，α-二取代的氨基酸，可以耐受各种甘氨酸衍生物以及支链的底物，在许多情况下可得到单一的非对映异构体。该方法是可扩展的，并提供具有硝基基团的产品以备进一步处理。

  DOI：

  10.1021/acs.orglett.9b01580
• 作为产物：
  描述：

  3-氟-5-硝基苯腈 在 二异丁基氢化铝 、 水 、 溶剂黄146 作用下， 以 hexanes 、 乙醚 为溶剂， 生成 3-氟-5-硝基苯甲醛
  参考文献：
  名称：

  Compounds, Compositions and Methods

  摘要：

  某些替代脲衍生物可以调节心脏肌丝，例如通过增强心脏肌球蛋白，并且在治疗包括充血性心力衰竭在内的收缩期心力衰竭中具有用处。

  公开号：

  US20090192168A1

文献信息

• THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE
  申请人：Lemieux Rene M.

  公开号：US20150031627A1

  公开（公告）日：2015-01-29

  Provided are methods of treating a cancer characterized by the presence of a mutant allele of IDH1/2 comprising administering to a subject in need thereof a compound described here.

  提供的方法是治疗一种由IDH1/2突变等位基因特征性存在的癌症，包括向需要此治疗的患者施用此处描述的化合物。
• [EN] THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE<br/>[FR] COMPOSÉS THÉRAPEUTIQUEMENT ACTIFS ET LEURS MÉTHODES D'UTILISATION
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2015010297A1

  公开（公告）日：2015-01-29

  Provided are methods of treating a cancer characterized by the presence of a mutant allele of IDH1/2 comprising administering to a subject in need thereof a compound described here.

  提供的方法是治疗一种由IDH1/2突变等位基因特征性存在的癌症，包括向需要此治疗的患者施用此处描述的化合物。
• Elemental Fluorine. Part 21.1 Direct Fluorination of Benzaldehyde Derivatives
  作者：Richard D. Chambers、Graham Sandford、Jelena Trmcic、Takashi Okazoe

  DOI：10.1021/op700194r

  日期：2008.3.1

  Direct fluorination of a range of benzaldehyde derivatives gives mixtures of fluorobenzaldehyde and benzoyl fluoride products in ratios that depend upon the nature of the ring substituent. Electron-withdrawing substituents give predominantly benzoyl fluoride derivatives, whereas electron-donating substituents lead to fluoroarene systems. Separation of ring-fluorinated products can be easily accomplished

  一系列苯甲醛衍生物的直接氟化产生氟苯甲醛和苯甲酰氟产物的混合物，其比例取决于环取代基的性质。吸电子取代基主要产生苯甲酰氟衍生物，而供电电子取代基形成氟芳烃体系。通过苯甲酰氟副产物的酯化可以容易地完成环氟化产物的分离。使用连续流技术也已经实现了这些方法的规模化，以提供大量合适的氟苯甲醛体系。
• [EN] THERAPEUTICALLY ACTIVE COMPOUNDS AND USE THEREOF<br/>[FR] COMPOSÉS THÉRAPEUTIQUEMENT ACTIFS ET UTILISATION DE CEUX-CI
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2015010626A1

  公开（公告）日：2015-01-29

  Provided are therapeutically active compounds and the use in manufacture of medicaments for treating a cancer characterized by the presence of a mutant allele of IDH1.

  提供的是治疗上有效的化合物及其在制造用于治疗具有IDH1突变等位基因的癌症的药物中的应用。
• A Simple Route to 2,4-Bisiminothietanes
  作者：Hans Jürgen Bestmann、Bernd Siegel、Günter Schmid

  DOI：10.1246/cl.1986.1529

  日期：1986.9.5

  N-Substituted keteniminylidenetriphenylphosphoranes react with isothiocyanates in a [2+2] cycloaddition to form the four-membered ring phosphonium ylides. These yield the previously unknown arylidene-2,4-bisiminothietanes with aromatic aldehydes.

  N-取代的酮亚胺甲亚基三苯基膦化合物与异硫氰酸酯进行[2+2]环加成反应，生成四元环磷鎓叶立德。这些产物与芳香醛反应，得到先前未知的芳亚甲基-2,4-双亚氨基噻替烷。