甲基3-氯-2-氟苯甲酸酯 | 773874-05-8

• 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: 甲基3-氯-2-氟苯甲酸酯
• 中文别名: 3-氯-2-氟苯甲酸甲酯
• 英文名称: methyl 3-chloro-2-fluorobenzoate
• CAS: 773874-05-8
• 化学式: C₈H₆ClFO₂
• 分子量: 188.586
• InChiKey: WBTHSEQMJLZATD-UHFFFAOYSA-N

物化性质

• 保留指数：
  1279

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 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：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 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：
  存放在室温、干燥且密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-chloro-2-fluorobenzoate
Synonyms: 3-Chloro-2-fluorobenzoic acid methyl ester

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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: Methyl 3-chloro-2-fluorobenzoate
CAS number: 773874-05-8

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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: C8H6ClFO2
Molecular weight: 188.6

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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, 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：

  甲基3-氯-2-氟苯甲酸酯 在 sodium sulfide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以55%的产率得到methyl 3-chloro-2-sulfanylbenzoate
  参考文献：
  名称：

  [EN] PEPTIDE MACROCYCLES AGAINST ACINETOBACTER BAUMANNII
  [FR] MACROCYCLES PEPTIDIQUES CONTRE ACINETOBACTER BAUMANNII

  摘要：

  本发明提供了式（I）的化合物，其中X1至X8和R1至R8如本文所述，以及其药学上可接受的盐。此外，本发明涉及制备式（I）的化合物，包括它们的药物组合物以及它们作为治疗由鲍曼不动杆菌引起的疾病和感染的药物的用途。

  公开号：

  WO2017072062A1
• 作为产物：
  描述：

  3-氯-2-氟苯甲醛 在 sodium chlorite 、 硫酸 作用下， 以 水 、 丙酮 为溶剂， 反应 16.58h， 生成 甲基3-氯-2-氟苯甲酸酯
  参考文献：
  名称：

  [EN] PEPTIDE MACROCYCLES AGAINST ACINETOBACTER BAUMANNII
  [FR] MACROCYCLES PEPTIDIQUES CONTRE ACINETOBACTER BAUMANNII

  摘要：

  本发明提供了式（I）的化合物，其中X1至X8和R1至R8如本文所述，以及其药学上可接受的盐。此外，本发明涉及制备式（I）的化合物，包括它们的药物组合物以及它们作为治疗由鲍曼不动杆菌引起的疾病和感染的药物的用途。

  公开号：

  WO2017072062A1

文献信息

• [EN] ARYL, HETEROARYL, AND HETEROCYCLIC COMPOUNDS FOR TREATMENT OF IMMUNE AND INFLAMMATORY DISORDERS<br/>[FR] COMPOSÉS ARYLE, HÉTÉROARYLE, ET HÉTÉROCYCLIQUES POUR LE TRAITEMENT DE TROUBLES IMMUNITAIRES ET INFLAMMATOIRES
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2017035409A1

  公开（公告）日：2017-03-02

  Compounds, methods of use, and processes for making inhibitors of complement Factor D are provided comprising Formula I, I" and I'" or a pharmaceutically acceptable salt or composition thereof. The inhibitors described herein target Factor D and inhibit or regulate the complement cascade. The inhibitors of Factor D described herein reduces the excessive activation of complement.

  提供含有公式I、I"和I'"的补体因子D抑制剂、使用方法和制备过程，或其药物可接受的盐或组合物。本文所述的抑制剂针对因子D并抑制或调节补体级联反应。本文所述的因子D抑制剂减少了补体的过度激活。
• 吡唑氨基甲酰类衍生物、及其制备方法和用途
  申请人：天津药物研究院有限公司

  公开号：CN111138366B

  公开（公告）日：2023-03-28

  本发明涉及一种通式(Ⅰ)所示吡唑氨基甲酰类衍生物，其制备方法以及其在用于制备预防和/或治疗血栓栓塞性疾病的药物中的用途。
• Synthesis, characterization and pharmacological evaluation of some new 1,3,4-oxadiazole derivatives bearing 3-chloro-2-fluoro phenyl moiety
  作者：Manjunatha Bhat、G. K. Nagaraja、Reshma Kayarmar、S. V. Raghavendra、K. P. Rajesh、H. Manjunatha

  DOI：10.1007/s11164-016-2561-4

  日期：2016.12

  synthesized compounds were characterized by IR, 1H NMR, 13C NMR, mass spectral data and elemental analysis. They were also screened for their in vivo anti-convulsant and anti-inflammatory activities. Some of them exhibited significant biological activities and were well supported by in silico molecular docking studies for the inhibition of cyclooxygenase-2 (PDB ID: 1CX2) and voltage-gated sodium channels

  新系列的2-（3-氯-2-氟苯基）-5-芳基-1,3,4-恶二唑（3a – j）和2-（芳基硫烷基）-5-（3-氯-2-氟苯基） ）-1,3,4-恶二唑（5a - e）是通过3-氯-2-氟苯甲酸的多步反应合成的。通过IR，1 H NMR，13表征了新合成的化合物13 C NMR，质谱数据和元素分析。还对它们的体内抗惊厥和抗炎活性进行了筛选。它们中的一些具有显着的生物学活性，并且在计算机分子对接研究中得到了与标准药物相当的抑制环氧合酶2（PDB ID：1CX2）和电压门控钠通道（PDB ID：4F4L）的支持。因此，据信它们是环氧合酶2（PDB ID：1CX2）和电压门控钠通道（PDB ID：4F4L）的良好抑制剂。
• [EN] XANTHONE DERIVATIVES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS DISEASE<br/>[FR] DÉRIVÉS DE XANTHONE POUR LE TRAITEMENT ET LA PROPHYLAXIE D'UNE MALADIE À VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017202798A1

  公开（公告）日：2017-11-30

  The present invention provides novel compounds having the general formula (I) wherein R1 to R6, X, Y, A1 and A2 are as described herein, compositions including the compounds and methods of using the compounds.

  本发明提供了具有一般式（I）的新化合物，其中R1至R6、X、Y、A1和A2如本文所述，包括这些化合物的组合物以及使用这些化合物的方法。
• AURORA KINASE INHIBITORS AND USES THEREOF
  申请人：WIGEN BIOMEDICINE TECHNOLOGY (SHANGHAI) CO., LTD.

  公开号：US20210198261A1

  公开（公告）日：2021-07-01

  The invention relates to a type of novel pyridine compound and a preparation method and application thereof. Specifically, the invention relates to a compound of formula (1) and a preparation method thereof, and an application of the compound of formula (1) and pharmaceutically acceptable salts thereof as aurora kinase inhibitors in preparation of anti-tumor drugs.

  本发明涉及一种新型吡啶化合物及其制备方法和应用。具体而言，本发明涉及一种式（1）的化合物及其制备方法，以及该式（1）化合物及其药学上可接受的盐在制备抗肿瘤药物时作为极化激酶抑制剂的应用。