3,4-二氟-2-甲氧基苯甲酸 | 875664-52-1

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸的卤化、磺化、硝化或亚硝化衍生物
• 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: 3,4-二氟-2-甲氧基苯甲酸
• 英文名称: 2-methoxy-3,4-difluorobenzoic acid
• 英文别名: 3,4-Difluoro-2-methoxybenzoic acid
• CAS: 875664-52-1
• 化学式: C₈H₆F₂O₃
• mdl: MFCD03428593
• 分子量: 188.131
• InChiKey: BGBIVLWLYHILBQ-UHFFFAOYSA-N

物化性质

• 熔点：
  137-139°C
• 沸点：
  277 °C
• 密度：
  1.399
• 闪点：
  121 °C
• 稳定性/保质期：
  按规定使用和贮存的情况下，这些物质不会分解，并且能够避免光照引起的氧化。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 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：
  46.5
• 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,S37
• 危险类别码：
  R36/37/38
• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H312,H315,H319,H332,H335
• 储存条件：
  请将药品存放在密闭、阴凉、干燥处。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
3,4-Difluoro-2-methoxybenzoic acid
Product Name:
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
3,4-Difluoro-2-methoxybenzoic acid
Ingredient name:
CAS number: 875664-52-1

---

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:

---

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.

---

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.

---

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.

---

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.

---

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: C8H6F2O3
Molecular weight: 188.1

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,4-二氟-2-甲氧基苯甲酸 在 水 、 氢溴酸 作用下， 生成 3,4-二氟水杨酸
  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：

  magnesium methanolate 、 2,3,4-三氟苯甲酸 生成 3,4-二氟-2-甲氧基苯甲酸
  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

文献信息

• A convenient and efficient approach to polyfluorosalicylic acids and their tuberculostatic activity
  作者：Evgeny V. Shchegol’kov、Irina V. Shchur、Yanina V. Burgart、Victor I. Saloutin、Sergey Yu. Solodnikov、Olga P. Krasnykh、Marionella A. Kravchenko

  DOI：10.1016/j.bmcl.2016.03.107

  日期：2016.5

  nucleophilic ortho-mono-substitution of fluorine atom with magnesium methoxide. We have managed to increase the yield of targeted polyfluorosalicylic acids from good to quantitative. We have studied the tuberculostatic activity of polyfluorosalicylic acids. It has been found that minimum inhibitory concentration (MIC) of compounds is from 0.7 to 6.5 μg/mL depending on the structure.

  我们已经开发了用于polyfluorosalicylic酸合成通过亲核的实际方法邻-单用甲醇镁氟原子的3'-取代。我们设法将目标多氟水杨酸的收率从良好提高到定量。我们已经研究了多氟水杨酸的抗结核活性。已经发现化合物的最小抑制浓度（MIC）为0.7至6.5μg/ mL，这取决于结构。
• COMPOUNDS THAT MODULATE INTRACELLULAR CALCIUM
  申请人：Whitten Jeffrey P.

  公开号：US20110065724A1

  公开（公告）日：2011-03-17

  Described herein are compounds and pharmaceutical compositions containing such compounds, which modulate the activity of store-operated calcium (SOC) channels. Also described herein are methods of using such SOC channel modulators, alone and in combination with other compounds, for treating diseases or conditions that would benefit from inhibition of SOC channel activity.

  本文描述了含有这些化合物的化合物和药物组合物，这些化合物调节储存操作钙（SOC）通道的活性。本文还描述了使用这种SOC通道调节剂的方法，单独或与其他化合物结合，用于治疗需要抑制SOC通道活性的疾病或状况。
• Method of monitoring a parameter of a hydrocarbon well, pipeline or formation
  申请人：JOHNSON MATTHEY PUBLIC LIMITED COMPANY

  公开号：US10365262B2

  公开（公告）日：2019-07-30

  A method of monitoring a parameter of a hydrocarbon well, pipeline or formation is provided. The method comprises introducing a tracer into the hydrocarbon well, pipeline or formation; producing a fluid from the hydrocarbon well, pipeline or formation; and analyzing the fluid to determine if the tracer is present in the fluid. The tracer comprises a halogenated alkoxylated-benzoic acid, an alkoxylated benzene sulfonic acid, a salt of a halogenated alkoxylated-benzoic acid or a salt of an alkoxylated benzene sulfonic acid.

  提供了一种监测碳氢化合物井、管道或地层参数的方法。该方法包括将示踪剂引入烃井、管道或地层；从烃井、管道或地层中产生流体；分析流体以确定流体中是否存在示踪剂。示踪剂包括卤代烷氧基化苯甲酸、烷氧基化苯磺酸、卤代烷氧基化苯甲酸的盐或烷氧基化苯磺酸的盐。
• METHOD OF MONITORING A PARAMETER OF A HYDROCARBON WELL, PIPELINE OR FORMATION
  申请人：JOHNSON MATTHEY PUBLIC LIMITED COMPANY

  公开号：US20180284096A1

  公开（公告）日：2018-10-04

  A method of monitoring a parameter of a hydrocarbon well, pipeline or formation is provided. The method comprises introducing a tracer into the hydrocarbon well, pipeline or formation; producing a fluid from the hydrocarbon well, pipeline or formation; and analysing the fluid to determine if the tracer is present in the fluid. The tracer comprises a halogenated alkoxylated-benzoic acid, an alkoxylated benzene sulfonic acid, a salt of a halogenated alkoxylated-benzoic acid or a salt of an alkoxylated benzene sulfonic acid.
• [EN] COMPOUNDS THAT MODULATE INTRACELLULAR CALCIUM<br/>[FR] COMPOSÉS QUI MODULENT LE CALCIUM INTRACELLULAIRE
  申请人：CALCIMEDICA INC

  公开号：WO2011034962A2

  公开（公告）日：2011-03-24

  Described herein are compounds and pharmaceutical compositions containing such compounds, which modulate the activity of store-operated calcium (SOC) channels. Also described herein are methods of using such SOC channel modulators, alone and in combination with other compounds, for treating diseases or conditions that would benefit from inhibition of SOC channel activity.