3,4,5,6-四氟水杨酸 | 14742-36-0

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 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: 3,4,5,6-四氟水杨酸
• 中文别名: 3,4,5,6-四氟-2-羟基苯甲酸
• 英文名称: Tetrafluorsalicylsaeure
• 英文别名: tetrafluorosalicylic acid；2.3.4.5-Tetrafluor-salicylsaeure；3,4,5,6-Tetrafluorosalicylic Acid；2,3,4,5-tetrafluoro-6-hydroxybenzoic acid
• CAS: 14742-36-0
• 化学式: C₇H₂F₄O₃
• mdl: MFCD00483242
• 分子量: 210.085
• InChiKey: WKYGDMSOKGXAAY-UHFFFAOYSA-N

物化性质

• 熔点：
  173 °C
• 沸点：
  282.1±40.0 °C(Predicted)
• 密度：
  1.792±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：
  57.5
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 安全说明：
  S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2918290000
• 储存条件：
  室温

SDS

3,4,5,6-Tetrafluorosalicylic Acid
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 3,4,5,6-Tetrafluorosalicylic Acid

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Skin corrosion/irritation Category 2
Category 2A
Serious eye damage/eye irritation
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Warning
Hazard statements Causes skin irritation
Causes serious eye irritation
Precautionary statements:
Wash hands thoroughly after handling.
[Prevention]
Wear protective gloves/eye protection/face protection.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
[Response]
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 3,4,5,6-Tetrafluorosalicylic Acid
Percent: >98.0%(T)
CAS Number: 14742-36-0
Synonyms: 3,4,5,6-Tetrafluoro-2-hydroxybenzoic Acid
C7H2F4O3
Chemical Formula:

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
3,4,5,6-Tetrafluorosalicylic Acid

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Section 4. FIRST AID MEASURES
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Safety glasses. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Crystal- Powder
Form:
Colour: White - Very pale yellow
No data available
Odour:
3,4,5,6-Tetrafluorosalicylic Acid

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
pH: No data available
Melting point/freezing point:173°C
Boiling point/range: No data available
Flash point: No data available
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
Relative density: No data available
Solubility(ies):
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen fluoride
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
Reproductive toxicity: No data available

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not listed
3,4,5,6-Tetrafluorosalicylic Acid

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,4,5,6-四氟水杨酸 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以93%的产率得到sodium 2-hydroxy-3,4,5,6-tetrafluorobenzoate
  参考文献：
  名称：

  多氟水杨酸衍生物作为已知药物的类似物：合成，分子对接和生物学评估。

  摘要：

  我们已经开发了方便的合成多氟水杨酸及其衍生物的方法。首次在体外（通过生物膜的渗透性，COX-1抑制作用）和体内（抗炎，镇痛活性，急性毒性）研究了多氟水杨酸酯的生物学特性。在体外和体内实验中证实了多氟水杨酸酯的分子对接。

  DOI：

  10.1016/j.bmc.2016.10.014
• 作为产物：
  描述：

  四氟苯 在 sodium hydroxide 、 正丁基锂 、 硼酸三甲酯 、 双氧水 作用下， 反应 2.0h， 生成 3,4,5,6-四氟水杨酸
  参考文献：
  名称：

  Synthesis of long chain alkyl and chloroalkyl esters of perfluorosalicylic acid, new potential high temperature antifriction additives for advanced motor oils

  摘要：

  长链烷基和氯烷基的全氟水杨酸酯是潜在的润滑油或燃料的抗摩擦添加剂，采用在强酸性离子交换树脂存在下，将全氟化水杨酸与等摩尔量的长链烷醇在苯中处理制备而成。

  DOI：

  10.1039/jm9960600917

文献信息

• [EN] NICOTINE SALTS, CO-CRYSTALS, AND SALT CO-CRYSTAL COMPLEXES<br/>[FR] SELS, CO-CRISTAUX, ET COMPLEXES DE CO-CRISTAUX DE SELS DE NICOTINE
  申请人：REYNOLDS TOBACCO CO R

  公开号：WO2015183801A1

  公开（公告）日：2015-12-03

  The invention provides certain nicotine salts, co-crystals, and salt co-crystals and provides novel polymorphic forms of certain nicotine salts. In particular, nicotine salts with mucic acid, 3,5-dihydroxybenzoic acid, and 2,3-dihydroxybenzoic acid, and crystalline polymorphic forms of nicotine 4-acetamidobenzoate, nicotine gentisate, and nicotine 1-hydroxy-2-naphthoate are described. The invention further provides methods of preparation and characterization of such nicotine salts, co-crystals, and salt co-crystals and polymorphic forms thereof. In addition, tobacco products, including smoking articles, smokeless tobacco products, and electronic smoking articles comprising nicotine salts, co-crystals, and/or salt co-crystals are also provided.

  该发明提供了某些尼古丁盐、共晶和盐共晶，并提供了某些尼古丁盐的新颖多形态形式。具体来说，描述了与粘酸、3,5-二羟基苯甲酸和2,3-二羟基苯甲酸结合的尼古丁盐，以及尼古丁4-乙酰氨基苯甲酸、尼古丁吉替酸和尼古丁1-羟基-2-萘酸的结晶多形态形式。该发明还提供了制备和表征这些尼古丁盐、共晶和盐共晶以及其多形态形式的方法。此外，还提供了含有尼古丁盐、共晶和/或盐共晶的烟草制品，包括吸烟物品、无烟烟草制品和电子吸烟物品。
• INHIBITORS OF STEAROYL-COA DESATURASE
  申请人：Gillespie Paul

  公开号：US20090149466A1

  公开（公告）日：2009-06-11

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, obesity.

  提供以下式(I)化合物： 以及药用可接受的盐，其中取代基如说明书中所披露。这些化合物以及包含它们的药物组合物可用于治疗诸如肥胖等疾病。
• Synthesis and biological activity of polyfluorinated p-aminosalicylic acids and their amides
  作者：Yanina V. Burgart、Irina V. Shchur、Evgeny V. Shchegolkov、Victor I. Saloutin

  DOI：10.1016/j.mencom.2020.09.028

  日期：2020.9

  Polyfluorinated analogues of salicylamide and p-aminosalicylic acid have been synthesized based on methyl polyfluorosalicylates. Polyfluorosalicylamides were obtained by the reaction with aqueous ammonia, while 4-aminopolyfluorosalicylic acids were prepared in two steps via regio-oriented nucleophilic replacement of para-positioned fluorine atom with azido group followed by its reduction. 3,4,5-Trifluorosalicylamide

  基于甲基多氟水杨酸酯，已经合成了水杨酰胺和对氨基水杨酸的多氟类似物。通过与氨水反应获得多氟水杨酰胺，同时分两步制备4-氨基多氟水杨酸，方法是通过叠氮基将对位氟原子进行区域定向亲核取代，然后还原。3,4,5-三氟水杨酰胺在热板试验中显示出明显的止痛活体内活性，而4-氨基-3,5-二氟水杨酸显示出较高的抑结核活性。
• Metal complexes based on polyfluorosalicylic acids and their antimycotic and antimicrobial activity
  作者：I.V. Shchur、E.V. Shchegolkov、Ya.V. Burgart、A.N. Kozitsina、A.V. Ivanova、I.S. Alyamovskaya、N.P. Evstigneeva、N.A. Gerasimova、I.N. Ganebnykh、N.V. Zilberberg、N.V. Kungurov、V.I. Saloutin、O.N. Chupakhin

  DOI：10.1016/j.poly.2019.114279

  日期：2020.2

  heteroligand metal complexes based on polyfluorosalicyic acids and bipyridine-type coligands. In the heteroligand complexes, it was possible to achieve different ratios of polyfluorosalicylate and coligand, depending on the metal cation. The antimycotic and antibacterial activities of polyfluorosalicylic acids were studied and their metal complexes were investigated. The metal heteroligand complexes were found

  摘要为了研究多氟水杨酸的酸度，确定了它们的电离常数（pKa）。从含有生物金属离子和大分子的多氟水杨酸，例如三苯基膦，吡啶，2,2'-联吡啶和1,10-菲咯啉，获得了一系列的金属盐和杂配体配合物。通过元素分析，HRMS和红外光谱确定合成的盐和配合物的结构。X射线衍射分析被用来确定基于多氟水杨酸和联吡啶型大分子配体的杂配体金属配合物的结构。在杂配体配合物中，取决于金属阳离子，可以获得不同比例的多氟水杨酸酯和大肠菌素。研究了多氟水杨酸的抗真菌和抗菌活性，并研究了它们的金属配合物。发现金属杂配体配合物表现出高的抗淋病活性。此外，发现二水合钴（II）2,3,4,5-四氟水杨基-κ2O-双（2,2'-联吡啶-κ2N）二水合物对红毛癣菌，叉指线虫，表皮浮球菌菌株显示出明显的活性。
• Promising Antifungal and Antibacterial Agents Based on 5‐Aryl‐2,2′‐bipyridines and Their Heteroligand Salicylate Metal Complexes: Synthesis, Bioevaluation, Molecular Docking
  作者：Yanina Burgart、Evgeny Shchegolkov、Irina Shchur、Dmitry Kopchuk、Natalia Gerasimova、Sophia Borisevich、Natalia Evstigneeva、Grigory Zyryanov、Maria Savchuk、Maria Ulitko、Natalia Zilberberg、Nikolai Kungurov、Victor Saloutin、Valery Charushin、Oleg Chupakhin

  DOI：10.1002/cmdc.202100577

  日期：2022.2.4

  challenge: A series of new 5-aryl-2,2′-bipyridines and their (polyfluoro)salicylate metal complexes was synthesized. Their antimicrobial activity was evaluated in vitro against eight strains of dermatophytes, seven strains of Candida yeasts, eight strains of Gram-positive and two strains of Gram-negative bacteria. Using molecular docking, we proposed that anti-staphylococcal action proceeds through the inhibition

  迎接挑战：合成了一系列新的 5-aryl-2,2'-bipyridines 及其（多氟）水杨酸盐金属配合物。它们的抗菌活性在体外对八种皮肤癣菌、七种念珠菌、八种革兰氏阳性菌和两种革兰氏阴性菌进行了评估。使用分子对接，我们提出抗葡萄球菌作用是通过先导化合物对金黄色葡萄球菌DNA 促旋酶 GyrB 的抑制机制进行的。

表征谱图