3,4-二氟苯甲酸乙酯 | 144267-96-9

• 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: 3,4-二氟苯甲酸乙酯
• 英文名称: ethyl 3,4-difluorobenzoate
• CAS: 144267-96-9
• 化学式: C₉H₈F₂O₂
• mdl: MFCD00272138
• 分子量: 186.158
• InChiKey: NKIWNSXGZXESSM-UHFFFAOYSA-N

物化性质

• 沸点：
  96°C 15mm
• 密度：
  1.22g/ml

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT, FLAMMABLE
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 安全说明：
  S26,S37/39
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温且干燥环境下使用。

SDS

Name:	Ethyl 3 4-difluorobenzoate 97% Material Safety Data Sheet
Synonym:
CAS:	144267-96-9

Section 1 - Chemical Product MSDS Name:Ethyl 3 4-difluorobenzoate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
144267-96-9	Ethyl 3,4-difluorobenzoate	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.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 144267-96-9: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 96 deg C @15mmHg
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: C9H8F2O2
Molecular Weight: 186

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 144267-96-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 3,4-difluorobenzoate - 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# 144267-96-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 144267-96-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 144267-96-9 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：

  3,4-二氟苯甲酸乙酯 在 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex 、 氧气 、 copper dichloride 、 zinc(II) chloride 作用下， 以70%的产率得到diethyl 2,2',3,3'-tetrafluorobiphenyl-6,6'-dicarboxylate
  参考文献：
  名称：

  An Aromatic Glaser−Hay Reaction

  摘要：

  A general method for copper-catalyzed deprotonative dimerization of arenes by employing oxygen as the terminal oxidant has been developed. Electron-rich and electron-poor heterocycles as well as electron-poor arenes are reactive. The method is tolerant to functionalities such as nitro, cyano, dialkylamino, and ester groups.

  DOI：

  10.1021/ja907479j
• 作为产物：
  描述：

  乙醇 、 3,4-二氟苯甲酸 在 氯化亚砜 作用下， 生成 3,4-二氟苯甲酸乙酯
  参考文献：
  名称：

  新异戊二烯化2-吡喃酮衍生物的合成及抗菌活性

  摘要：

  摘要 以相应的6-芳基-4-羟基-2-吡喃酮为原料，通过异戊二烯化反应合成了一系列具有不同卤素取代基的单异戊二烯化和二异戊二烯化2-吡喃酮衍生物。对化合物的抗菌活性进行了评估，并显示出显着的体外活性，其中单异戊二烯化 6-芳基-2-吡喃酮的活性最高。除含溴类似物外，所有化合物均对一种或多种测试细菌具有活性，其中大肠杆菌是最敏感的测试生物。由于其中八种化合物对产生耐药性 β-内酰胺酶的肺炎克雷伯菌具有显着的抗菌活性，因此对这些化合物中的每一种与氨苄青霉素之间的协同作用进行了评估。在研究的八种组合中，观察到两种化合物的协同作用，4-(3-methylbut-2-enoxy)-6-phenyl-2H-pyran-2-one 和 6-(4-fluorophenyl)-4-(3-methylbut-2-enoxy) )-2H-吡喃-2-一。两种化合物，在单个 MIC 值的一半时，都能够将氨苄青霉素组合的

  DOI：

  10.1080/00397911.2020.1718710

文献信息

• Silver-catalyzed intermolecular amination of fluoroarenes
  作者：Yu Wang、Chenlong Wei、Ruyun Tang、Haosheng Zhan、Jing Lin、Zhenhua Liu、Weihua Tao、Zhongxue Fang

  DOI：10.1039/c8ob01749b

  日期：——

  A novel highly selective Ag-catalyzed intermolecular amination of fluoroarenes has been developed. This transformation starts from readily available 4-carbonyl fluorobenzene and NaN3 or other nitrogen-source, via amination followed by C–F bond cleavage, thus affording the desired 4-carbonyl arylamine products under mild conditions. The reaction is accelerated using a small amount of water. This pathway

  已经开发了新颖的高选择性的Ag催化的氟代芳烃的分子间胺化。这种转变从容易获得的4-羰基氟苯和NaN 3或其他氮源开始，通过胺化，然后进行CF键断裂，从而在温和的条件下提供所需的4-羰基芳胺产品。用少量水促进反应。该途径不同于先前报道的自由基胺化反应。
• [EN] N- CYCLOPROPYL - N- PIPERIDINYLBENZAMIDES AS GPR119 MODULATORS<br/>[FR] N-CYCLOPROPYL-N-PIPÉRIDINYLBENZAMIDES EN TANT QUE MODULATEURS DE GPR119
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012123449A1

  公开（公告）日：2012-09-20

  The present invention relates to compounds of general formula I, wherein the groups R1, LP, LQ, Ar, mand n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式I的化合物，其中基团R1、LP、LQ、Ar、m和n如申请中所定义，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。
• New compounds, pharmaceutical compositions and uses thereof
  申请人：NOSSE Bernd

  公开号：US20130065906A1

  公开（公告）日：2013-03-14

  The present invention relates to compounds of general formula I, wherein the groups R 1 , L P , L Q , Ar, m and n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式I的化合物， 其中基团R 1 ，L P ，L Q ，Ar，m和n如申请中所定义，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。
• 2-Alkynyl-and 2-alkenyl-pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine adenosine A2a receptor antagonists
  申请人：Schering Corporation

  公开号：US20040220194A1

  公开（公告）日：2004-11-04

  Compounds having the structural formula I 1 or a pharmaceutically acceptable salt thereof, wherein R is 2 R 1 , R 2 , R 3 , R 4 and R 5 are H, alkyl or alkoxyalkyl; R 6 is H, alkyl, hydroxyalkyl or —CH 2 F; R 7 , R 8 and R 9 are H, alkyl, alkoxy, alkylthio, alkoxyalkyl, halo or —CF 3 ; and Z is optionally substituted aryl, heteroaryl or heteroaryl-alkyl are disclosed. Also disclosed is the use of compounds of formula I in the treatment of central nervous system diseases, in particular Parkinson's disease, alone or in combination with other agents for treating Parkinson's disease, and pharmaceutical compositions comprising them.

  具有结构式I或其药用可接受盐的化合物，其中R是R1，R2，R3，R4和R5为H，烷基或烷氧基烷基；R6为H，烷基，羟基烷基或—CH2F；R7，R8和R9为H，烷基，烷氧基，烷硫基，烷氧基烷基，卤素或—CF3；以及Z是可选择地取代的芳基，杂环芳基或杂环芳基烷基。还公开了化合物I的应用于治疗中枢神经系统疾病，特别是帕金森病，单独或与其他治疗帕金森病的药剂联合使用，以及包含它们的药物组合物。
• Benzoyl-piperazine derivatives
  申请人：Jolidon J. Synese

  公开号：US20050209241A1

  公开（公告）日：2005-09-22

  The invention relates to compounds of formula wherein the substituents are described herein. The compounds may be used in the treatment of illnesses based on the glycine uptake inhibitor, such as psychoses, pain, neurodegenerative disfunction in memory and learning, schizophrenia, dementia and other diseases in which cognitive processes are impaired, such as attention deficit disorders or Alzheimer's disease.

  本发明涉及具有以下通式的化合物 其中取代基如本文所述。这些化合物可用于治疗基于抑制甘氨酸摄取的疾病，如精神疾病、疼痛、记忆和学习方面的神经退行性功能障碍、精神分裂症、痴呆症以及认知过程受损的其他疾病，例如注意力缺陷障碍或阿尔茨海默病。