2-氟-5-硝基苯甲酸甲酯 | 2965-22-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 2-氟-5-硝基苯甲酸甲酯
• 中文别名: 甲基-2-氟-5​​-硝基苯
• 英文名称: methyl 2-fluoro-5-nitro-benzoate
• 英文别名: 2-fluoro-5-nitrobenzoic acid methyl ester；Methyl 2-fluoro-5-nitrobenzoate
• CAS: 2965-22-2
• 化学式: C₈H₆FNO₄
• 分子量: 199.138
• InChiKey: JZLONOOYIXEAHM-UHFFFAOYSA-N

物化性质

• 熔点：
  49-51℃
• 沸点：
  303℃
• 密度：
  1.388
• 闪点：
  137℃
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Methyl 2-fluoro-5-nitrobenzoate
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.
Methyl 2-fluoro-5-nitrobenzoate
Ingredient name:
CAS number: 2965-22-2

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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.

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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: C8H6FNO4
Molecular weight: 199.1

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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：

  2-氟-5-硝基苯甲酸甲酯 在 titanium(III) chloride 、 N-bromosuccinamide 、 caesium carbonate 、 氟化氢吡啶 、 N,N-二异丙基乙胺 、 sodium nitrite 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 生成 氟马西尼
  参考文献：
  名称：

  一种氟马西尼的制备方法

  摘要：

  本发明公开了一种氟马西尼的制备方法，属于药物合成领域。本发明的方法以5‑氟‑2‑硝基苯甲酸为原料，通过与肌氨酸酯缩合，然后还原的同时进行关环，得到7‑氟‑3,4‑二氢‑4‑甲基‑1H‑[1,4]苯并二氮卓‑2,5‑二酮；最后经过卤代及环加成反应得到氟马西尼。本发明所提供的氟马西尼关键中间体7‑氟‑3,4‑二氢‑4‑甲基‑1H‑[1,4]苯并二氮卓‑2,5‑二酮的合成新方法，采用了绿色合成工艺，还原硝基的同时进行分子内环合反应，与已知氟马西尼合成方法相比，无需使用强氧化剂、剧毒试剂(如氯甲酸乙酯)等，收率更高。

  公开号：

  CN112979658B
• 作为产物：
  描述：

  2-氯-5-硝基苯甲酸 在 potassium fluoride 、 硫酸 作用下， 以 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-氟-5-硝基苯甲酸甲酯
  参考文献：
  名称：

  Some Factors Affecting the Synthesis of Hindered Diphenyl Ethers

  摘要：

  介绍了一项研究，显示在Hems合成两个三取代二苯醚时，底物的离去基团的性质对产率的决定很重要。产率按顺序增加：OTosyl（p-OSO₂C₆H₄CH₃） < Cl < F。此外，一种合成方法涉及在二甲基亚砜中将活化底物与苯酚钠反应，以类似的方式进行了研究，并制备了一些高度阻隔的二苯醚，这些二苯醚无法通过Hems合成法合成。

  DOI：

  10.1139/v71-093

文献信息

• Triblock Peptide and Peptide Thioester Synthesis With Reactivity-Differentiated Sulfonamides and Peptidyl Thioacids
  作者：David Crich、Indrajeet Sharma

  DOI：10.1002/anie.200903050

  日期：2009.9.28

  One after the other: Triblock peptide synthesis was achieved at ambient temperature by sequential reaction of sulfonamide‐protected peptidyl thioacids first with highly reactive 2,4‐dinitrobenzenesulfonamides and second with more moderately reactive sulfonamides to produce the oligopeptides in good yields. The method is compatible with C‐terminal thioesters and thus presents a new approach for native

  一个接一个：三嵌段肽的合成是在环境温度下通过磺酰胺保护的肽基硫酸首先与高反应性的 2,4-二硝基苯磺酰胺，然后与反应性中等的磺酰胺顺序反应来实现的，从而以良好的收率生产寡肽。该方法与 C 端硫酯兼容，因此为天然化学连接策略提供了一种新方法。
• Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors
  申请人：Goble D. Stephen

  公开号：US20070238723A1

  公开（公告）日：2007-10-11

  Cyclopentyl compounds linked to a benzoxazinyl group through an amido moiety utilizing the ring nitrogen of the benzoxazine, and further substituted with a heterocyclic moiety, such compounds represented by formula I: which are used to modulate the CCR-2 chemokine receptor to prevent or treat inflammatory and immunoregulatory disorders and diseases, allergic diseases, atopic conditions including allergic rhinitis, dermatitis, conjunctivitis, and asthma, as well as autoimmune pathologies such as rheumatoid arthritis and atherosclerosis; and pharmaceutical compositions comprising these compounds and the use of these compounds and compositions.

  环戊基化合物通过酰胺基团与苯并噁唑基团相连，利用苯并噁唑环的环氮原子，并进一步用杂环基团取代，这些化合物由式I表示： 用于调节CCR-2趋化因子受体，以预防或治疗炎症和免疫调节性疾病和疾病，过敏性疾病，包括过敏性鼻炎，皮炎，结膜炎和哮喘，以及类风湿性关节炎和动脉粥样硬化等自身免疫病理病变；以及包含这些化合物的药物组合物和这些化合物和组合物的使用。
• AZOLE INHIBITORS OF CYTOKINE PRODUCTION
  申请人：——

  公开号：US20010044445A1

  公开（公告）日：2001-11-22

  Compounds having the formula 1 are useful for treating diseases that are prevented by or ameliorated with Interleukin-2, Interleukin-4, or Interleukin-5 production inhibitors.

  具有以下化学式的化合物对于治疗由白细胞介素-2、白细胞介素-4或白细胞介素-5产生抑制剂预防或改善的疾病是有用的。
• [EN] PROTEIN KINASE INHIBITORS FOR PROMOTING LIVER REGENERATION OR REDUCING OR PREVENTING HEPATOCYTE DEATH<br/>[FR] INHIBITEURS DE PROTÉINE KINASE POUR FAVORISER LA RÉGÉNÉRATION DU FOIE, OU POUR RÉDUIRE OU PRÉVENIR LA MORT DES HÉPATOCYTES
  申请人：HEPAREGENIX GMBH

  公开号：WO2018134254A1

  公开（公告）日：2018-07-26

  The invention relates to MKK4 (mitogen-activated protein kinase 4) and their use in promoting liver regeneration or reducing or preventing hepatocyte death. The MKK4 inhibitors selectively inhibit protein kinase MKK4 over protein kinases JNK and MKK7.

  这项发明涉及MKK4（有丝分裂原活化蛋白激酶4）及其在促进肝再生或减少或预防肝细胞死亡中的应用。这些MKK4抑制剂选择性地抑制蛋白激酶MKK4而不是蛋白激酶JNK和MKK7。
• Aromatic amides
  申请人：Eli Lilly and Company

  公开号：US06635657B1

  公开（公告）日：2003-10-21

  This application relates to a compound of formula I (or a pharmaceutically acceptable salt thereof) as defined herein, pharmaceutical compositions thereof, and its use as an inhibitor of factor Xa, as well as a process for its preparation and intermediates therefor.

  本申请涉及式I化合物（或其药用可接受的盐），如本文所述，其药物组合物，及其作为因子Xa抑制剂的用途，以及其制备过程和中间体。