2-氟-4-氯-5-硝基苯甲酸 | 35112-05-1

• 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-氯-5-硝基苯甲酸
• 中文别名: 4-氯-2-氟-5-硝基苯甲酸
• 英文名称: 4-chloro-2-fluoro-5-nitrobenzoic acid
• CAS: 35112-05-1
• 化学式: C₇H₃ClFNO₄
• 分子量: 219.557
• InChiKey: KAONECPATVTFST-UHFFFAOYSA-N

物化性质

• 熔点：
  146-150°C
• 沸点：
  361.4±42.0 °C(Predicted)
• 密度：
  1.689±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 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：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Chloro-2-fluoro-5-nitrobenzoic acid
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.
4-Chloro-2-fluoro-5-nitrobenzoic acid
Ingredient name:
CAS number: 35112-05-1

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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: C7H3ClFNO4
Molecular weight: 219.6

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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, 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-氯-5-硝基苯甲酸 在 tris-(dibenzylideneacetone)dipalladium(0) 、 草酰氯 、 N,N-diethylaniline borane 、 硼酸三甲酯 、 (R)-(+)-alpha,alpha-二苯基脯氨醇 、 二乙胺 、 三乙胺 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 zinc(II) chloride 、 zinc dibromide 、 叔丁醇 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醚 、 二氯甲烷 、 乙腈 、 苯 为溶剂， 反应 175.75h， 生成
  参考文献：
  名称：

  苯并咪唑连接的吡咯烷的结构与活性关系的重点，导致发现丙型肝炎病毒NS5A抑制剂哌布那斯韦（ABT-530）

  摘要：

  丙型肝炎病毒（HCV）感染患者的治疗性干扰素和利巴韦林保留疗法需要机械正交的直接作用抗病毒药的组合。这些治疗的共同成分通常是HCV NS5A抑制剂。包括成分NS5A抑制剂在内的第一代FDA批准的治疗方法，对HCV病毒基因型1-6的疗效均不相同。特别地，这些第一代NS5A抑制剂倾向于选择病毒药物抗性。Ombitasvir是第一代HCV NS5A抑制剂，被列为Viekira Pak的关键成分，用于治疗HCV基因型1感染的患者。自从推出下一代HCV治疗以来，已经实现了针对1-6型HCV基因型感染的功能性治愈，并且缩短了更广泛基因型范围内的治疗时间。

  DOI：

  10.1021/acs.jmedchem.8b00082

文献信息

• [EN] CARBOXAMIDES AS MODULATORS OF SODIUM CHANNELS<br/>[FR] CARBOXAMIDES UTILISÉS EN TANT QU'INHIBITEURS DES CANAUX SODIQUES
  申请人：VERTEX PHARMA

  公开号：WO2019014352A1

  公开（公告）日：2019-01-17

  Compounds, and pharmaceutically acceptable salts thereof, useful as inhibitors of sodium channels are provided. Also provided are pharmaceutical compositions comprising the compounds or pharmaceutically acceptable salts and methods of using the compounds, pharmaceutically acceptable salts, and pharmaceutical compositions in the treatment of various disorders, including pain.

  提供了作为钠通道抑制剂的化合物及其药用盐。还提供了包含这些化合物或药用盐的药物组合物，以及使用这些化合物、药用盐和药物组合物治疗各种疾病，包括疼痛的方法。
• FORMAMIDE COMPOUND, PREPARATION METHOD THEREFOR AND APPLICATION THEREOF
  申请人：SHENZHEN CHIPSCREEN BIOSCIENCES CO., LTD.

  公开号：US20210139454A1

  公开（公告）日：2021-05-13

  The present invention relates to a formamide compound, a preparation method therefor and an application thereof. The structure of the compound is shown in formula (I), and the definition of each variable in the formula is as provided in the description. The compound is capable of inhibiting the activity of ASK1 kinase. The compound of the present invention may be used in the treatment/prevention of diseases associated with ASK1 kinase, such as inflammatory diseases, metabolic diseases, autoimmune diseases, cardiovascular diseases, neurodegenerative diseases, cancers and other diseases.

  本发明涉及一种甲酰胺化合物，其制备方法及其应用。该化合物的结构如公式（I）所示，公式中每个变量的定义如描述中所提供。该化合物能够抑制ASK1激酶的活性。本发明的化合物可用于治疗/预防与ASK1激酶相关的疾病，如炎症性疾病、代谢性疾病、自身免疫疾病、心血管疾病、神经退行性疾病、癌症和其他疾病。
• Fast and effective reduction of nitroarenes by sodium dithionite under PTC conditions: application in solid-phase synthesis
  作者：Robert Kaplánek、Viktor Krchňák

  DOI：10.1016/j.tetlet.2013.03.010

  日期：2013.5

  conditions for the fast and effective reduction of aromatic nitro groups bound to hydrophobic polystyrene-based Wang and Ring resins utilizing sodium dithionite in dichloromethane–water under PTC conditions are reported. Tetrabutylammonium hydrogen sulfate (TBAHS) was found to be an effective phase-transfer catalyst for this reaction. This method allows for the reduction of nitro groups to amino groups under

  在此，报道了在PTC条件下利用连二亚硫酸钠在二氯甲烷-水中快速有效地还原与疏水性聚苯乙烯基Wang和Ring树脂结合的芳族硝基的条件。发现四丁基硫酸氢铵（TBAHS）是该反应的有效相转移催化剂。该方法允许在温和条件下将硝基还原为氨基，并完全转化，并且可以耐受其他官能团。该方法是基于氯化锡（II）的还原方法的优良替代方法，该方法以其缺点而著称。
• ASK1 INHIBITOR AND PREPARATION METHOD AND USE THEREOF
  申请人：FUJIAN COSUNTER PHARMACEUTICAL CO., LTD.

  公开号：US20190375728A1

  公开（公告）日：2019-12-12

  The present disclosure relates to a compound as shown in formula (II), a tautomer or a pharmaceutically acceptable salt thereof, and disclosed is the use thereof in preparing a drug for treating an ASK1-associated disease.

  本公开涉及一种如化学式（II）所示的化合物，其互变异构体或药学上可接受的盐，并公开了其在制备用于治疗ASK1相关疾病的药物中的用途。
• INDOLE AND PYRROLE COMPOUNDS, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM
  申请人：LES LABORATOIRES SERVIER

  公开号：US20160152599A1

  公开（公告）日：2016-06-02

  Compounds of formula (I): wherein R a , R b , R c , R d , R 3 , R 4 , R 5 , A 1 , A 2 , T and W are as defined in the description. Medicinal products containing the same which are useful in treating pathologies involving a deficit in apoptosis, such as cancer, auto-immune diseases, and diseases of the immune system.

  式（I）的化合物：其中Ra、Rb、Rc、Rd、R3、R4、R5、A1、A2、T和W的定义如描述中所述。含有这些化合物的药品对治疗涉及凋亡缺陷的病理病变，如癌症、自身免疫疾病和免疫系统疾病等，具有益处。