3-氯-5-氟苯甲酸 | 25026-64-6

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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-氯-5-氟苯甲酸
• 中文别名: 3-二氯-5-氟苯甲酸
• 英文名称: 3-chloro-5-fluorobenzoic acid
• CAS: 25026-64-6
• 化学式: C₇H₄ClFO₂
• mdl: MFCD00973904
• 分子量: 174.559
• InChiKey: QFMRANWPGGSNHS-UHFFFAOYSA-N

物化性质

• 沸点：
  275℃
• 密度：
  1.477
• 闪点：
  120℃
• 溶解度：
  溶于二甲基亚砜。
• 稳定性/保质期：
  如果遵照规格使用和储存，则不会分解。避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  11
• 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：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 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
• 储存条件：
  保持贮藏器密封，并将其放入一个紧密封装的容器中。应储存在阴凉、干燥的地方。

SDS

Name:	3-Chloro-5-fluorobenzoic acid 97% Material Safety Data Sheet
Synonym:
CAS:	25026-64-6

Section 1 - Chemical Product MSDS Name:3-Chloro-5-fluorobenzoic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
25026-64-6	3-Chloro-5-fluorobenzoic acid	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled. May cause nausea and possible vomiting. May cause nausea, dizziness, and headache.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 25026-64-6: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H4ClFO2
Molecular Weight: 174.56

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 25026-64-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-5-fluorobenzoic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 25026-64-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25026-64-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25026-64-6 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氯-5-氟苯甲酸 在 吡啶 、 氯化亚砜 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 19.0h， 生成 3'-氯-5'-氟苯乙酮
  参考文献：
  名称：

  N-(取代磺酰基)苯甲酰胺类衍生物及其制备方法和医药用途

  摘要：

  本发明涉及N‑(取代磺酰基)苯甲酰胺类衍生物及其制备方法和医药用途。具体而言，本发明涉及一种通式(I)所示的N‑(取代磺酰基)苯甲酰胺类衍生物、其制备方法及其可药用的盐，以及它们作为治疗剂，特别是作为Nav1.7抑制剂的用途，其中通式(I)中的各取代基的定义与说明书中的定义相同。

  公开号：

  CN109574927A

文献信息

• [EN] TGR5 AGONISTS<br/>[FR] AGONISTES DE TGR5
  申请人：EXELIXIS INC

  公开号：WO2011071565A1

  公开（公告）日：2011-06-16

  TGR5 agonists of structural formula VIII(Q), wherein X, R1, R2, and R5 are defined in the specification, pharmaceutically acceptable salts thereof, compositions thereof, and use of the compounds and compositions for treating diseases. The invention also comprises use of the compounds in and for the manufacture of medicaments, particularly for treating diseases.

  TGR5激动剂的结构式VIII(Q)，其中X、R1、R2和R5在规范中定义，其药用盐、组合物以及用于治疗疾病的化合物和组合物的使用。该发明还包括在制药品中使用这些化合物以及用于制造药物，特别是用于治疗疾病。
• [EN] TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY<br/>[FR] DÉRIVÉS DE TRIAZOLE ET D'IMIDAZOLE DESTINÉS À ÊTRE UTILISÉS EN TANT QU'AGONISTES DE TGR5 DANS LE TRAITEMENT DU DIABÈTE ET DE L'OBÉSITÉ
  申请人：EXELIXIS INC

  公开号：WO2010093845A1

  公开（公告）日：2010-08-19

  The present invention comprises TGR5 agonists of structural formula I, wherein X, R1, R2, and R5 are defined herein, as well as N-oxides of them and pharmaceutically acceptable salts thereof. The invention further comprises composition comprising the compounds, N-oxides, and/or pharmaceutically acceptable salts thereof. The invention also comprises use of the compounds and compositions for treating diseases in which TGR5 is a mediator or is implicated. The invention also comprises use of the compounds in and for the manufacture of medicaments, particularly for treating diseases in which TGR5 is a mediator or is implicated.

  本发明包括结构式I的TGR5激动剂，其中X、R1、R2和R5在此处定义，以及它们的N-氧化物和其药学上可接受的盐。该发明还包括包含这些化合物、N-氧化物和/或其药学上可接受的盐的组合物。该发明还包括利用这些化合物和组合物治疗TGR5是介质或涉及的疾病。该发明还包括利用这些化合物制造药物，特别是用于治疗TGR5是介质或涉及的疾病。
• Pyrrolidine(thi)ones Substituted by Heterocyclic Substituents in The 3-Position
  申请人：FRORMANN Sven

  公开号：US20080293749A1

  公开（公告）日：2008-11-27

  Pyrrolidine(thi)one compounds substituted by heterocyclic substituents in the 3-position, their preparation and use in pharmaceutical compositions, in particular as immunomodulators for treatment and/or inhibition of inflammatory and autoimmune diseases and haematological-oncological diseases.

  吡咯烷(硫)酮化合物在3位被杂环取代基取代，它们的制备和在制药组合物中的用途，特别是作为免疫调节剂用于治疗和/或抑制炎症性和自身免疫疾病以及血液肿瘤性疾病。
• [EN] HETEROCYCLIC COMPOUNDS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES
  申请人：ALIGOS THERAPEUTICS INC

  公开号：WO2020247504A1

  公开（公告）日：2020-12-10

  Provided herein are compounds of formula (I) which comprise a thiomorpholine 1,1-dioxide or 1-imino-thiomorpholine 1-oxide moiety, or pharmaceutically acceptable salts of any of the foregoing, pharmaceutical compositions that include a compound described herein (including salts of the compound) and methods of synthesizing the same. Also provided are methods of treating Hepatitis B viral (HBV) infections using a compound of formula (I), or pharmaceutically acceptable salts thereof.

  本文提供了以下式(I)的化合物，其中包括硫吗啉1,1-二氧化物或1-亚硫酰吗啉1-氧化物基团，或者上述任何一种的药学上可接受的盐，包括描述的化合物（包括盐）的药物组合物以及合成它们的方法。还提供了使用式(I)的化合物或其药学上可接受的盐治疗乙型肝炎病毒（HBV）感染的方法。
• Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists
  申请人：——

  公开号：US20030055085A1

  公开（公告）日：2003-03-20

  The present invention provides compounds and pharmaceutical compositions that act as antagonists at metabotropic glutamate receptors, and that are useful for treating neurological diseases and disorders. Methods of preparing the compounds also are disclosed.

  本发明提供了作为代谢型谷氨酸受体拮抗剂的化合物和药物组合物，用于治疗神经系统疾病和障碍。还公开了制备这些化合物的方法。