2-氟-4-硝基苯乙酸 | 315228-19-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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-4-硝基苯乙酸
• 英文名称: 2-(2-fluoro-4-nitrophenyl)acetic acid
• 英文别名: 2-fluoro-4-nitrophenylacetic acid
• CAS: 315228-19-4
• 化学式: C₈H₆FNO₄
• mdl: MFCD11041422
• 分子量: 199.138
• InChiKey: HKGNZXXYXCKJHO-UHFFFAOYSA-N

物化性质

• 沸点：
  376.3±27.0 °C(Predicted)
• 密度：
  1.498±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 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：
  室温和干燥环境

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (2-Fluoro-4-nitrophenyl)acetic acid
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: (2-Fluoro-4-nitrophenyl)acetic acid
CAS number: 315228-19-4

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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.
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: 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-4-硝基苯乙酸 在 盐酸 、 palladium on activated charcoal 、 氢气 、 potassium carbonate 、 potassium hydroxide 、 sodium nitrite 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.75h， 生成 ethyl 2-(4-(ethylthio)-2-fluorophenyl)acetate
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS

  摘要：

  揭示了一种新型的视黄醇相关孤儿受体γ（RORγ）调节剂，以及它们在治疗由RORγ介导的疾病中的用途。

  公开号：

  WO2013029338A1
• 作为产物：
  描述：

  2-(2-氟-4-硝基苯基)丙二酸二乙酯 在 硫酸 作用下， 以 水 、 溶剂黄146 为溶剂， 反应 14.0h， 生成 2-氟-4-硝基苯乙酸
  参考文献：
  名称：

  CYCLOPROPYL CONTAINING OXAZOLIDINONE ANTIBIOTICS AND DERIVATIVES THEREOF

  摘要：

  这项发明涉及新的含有环丙基基团的噁唑烷酮类化合物，这些化合物对包括多耐药葡萄球菌、链球菌和肠球菌、拟杆菌属、梭菌属等好氧菌和厌氧菌，以及结核分枝杆菌和其他分枝杆菌属等抗酸菌有效。这些化合物由结构式I表示：1其对应的手性异构体、对映异构体或药用可接受的盐或酯。

  公开号：

  US20030225107A1

文献信息

• [EN] THIAZOLE AND OXAZOLE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE À BASE DE THIAZOLE ET D'OXAZOLE
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2009076140A1

  公开（公告）日：2009-06-18

  The present invention provides thiazole and oxazole compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.

  本发明提供了噻唑和恶唑化合物、含有该化合物的组合物，以及它们的制备方法和作为药物的应用方法。
• [EN] SUBSTITUTED PYRAZOLYL-BASED CARBOXAMIDE AND UREA DERIVATIVES BEARING A PHENYL MOIETY SUBSTITUTED WITH AN SO2-CONTAINING GROUP AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DÉRIVÉS DE CARBOXAMIDE ET D'URÉE À BASE DE PYRAZOLYLE SUBSTITUÉ PORTANT UN FRAGMENT PHÉNYLE REMPLACÉ PAR UN GROUPE CONTENANT SO2 COMME LIGANDS DES RÉCEPTEURS VANILLOÏDES
  申请人：GRUENENTHAL GMBH

  公开号：WO2013068464A1

  公开（公告）日：2013-05-16

  The invention relates to substituted pyrazolyl-based carboxamide and urea derivatives bearing a phenyl moiety substituted with a S02-containing group as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及取代吡唑基的羧酰胺和脲衍生物，其苯基部分取代有含有S02基团的香草醛受体配体，以及含有这些化合物的药物组合物，以及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• [EN] TRISUBSTITUTED HETEROCYCLIC DERIVATIVES AS ROR GAMMA MODULATORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES TRISUBSTITUÉS EN TANT QUE MODULATEURS DE ROR GAMMA
  申请人：AURIGENE DISCOVERY TECH LTD

  公开号：WO2014125426A1

  公开（公告）日：2014-08-21

  The present invention provides trisubstituted heterocyclic derivatives of formula (I), which may be therapeutically useful, more particularly as RORγ modulators; (I) in which R1, R2, R3, Ra, X, L, m and ring A have the meanings given in the specification, and pharmaceutically acceptable salts thereof that are useful in the treatment and prevention of diseases or disorder, in particular their use in diseases or disorder where there is an advantage in modulating RORγ receptor. The present invention also provides preparation of the compounds and pharmaceutical formulations comprising at least one of the trisubstituted heterocyclic derivatives of formula (I) together with a pharmaceutically acceptable carrier, diluent or excipient therefor.

  本发明提供了公式（I）的三取代杂环衍生物，可能在治疗上有用，更具体地作为RORγ调节剂；其中R1、R2、R3、Ra、X、L、m和环A在规范中给出的含义，以及它们的药学上可接受的盐，在治疗和预防疾病或紊乱方面有用，特别是它们在调节RORγ受体方面具有优势的疾病或紊乱的使用。本发明还提供了化合物的制备以及包括至少一种公式（I）的三取代杂环衍生物与药学上可接受的载体、稀释剂或赋形剂的药物配方。
• 噁唑烷酮化合物
  申请人：南京圣和药业股份有限公司

  公开号：CN103360379B

  公开（公告）日：2017-05-24

  本发明提供一类新型、有效的噁唑烷酮衍生物，及其异构体、药学上可接受的盐、化学保护的形式和前药。
• 一种唑胺类药物中间体的制备方法及其中间体
  申请人：南京桦冠生物技术有限公司

  公开号：CN113248471A

  公开（公告）日：2021-08-13

  本发明涉及药物中间体合成技术领域，尤其是一种唑胺类药物中间体的制备方法及其中间体；所述制备方法包括以下步骤：由2‑氟‑4‑硝基苯乙酸与Vilsmeier试剂反应，然后将反应加到MX水溶液中淬灭得到式（II）中间体；式（II）中间体用溶剂溶解后加入丙酮，在碱和氨源存在下经一锅法得到式（III）中间体；再依次经过氧化、酰胺化、脱水等反应得到式（IX）中间体，最后与氯甲酸苄酯反应得到产物；本发明中式（I）关键中间体的吡啶环由丙酮与Vinamidinium盐关环得到，避免了使用昂贵的钯催化剂，降低了生产成本；氰基由甲基氧化然后缩合脱水引入，避免了使用剧毒试剂氰化钠，显著提高了生产安全性。