2-氯-4-氟苯甲酰胺 | 88578-90-9

• 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: 2-氯-4-氟苯甲酰胺
• 英文名称: 2'-chloro-4'-fluorobenzamide
• 英文别名: 2-chloro-4-fluorobenzamide；4-carbamoyl-3-chloro-1-fluorobenzene；2-chloro-4-fluoro-benzamide
• CAS: 88578-90-9
• 化学式: C₇H₅ClFNO
• mdl: MFCD00042531
• 分子量: 173.574
• InChiKey: XIQZTMMWBKPFSE-UHFFFAOYSA-N

物化性质

• 熔点：
  152 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 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：
  43.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2924299090
• 安全说明：
  S26,S36
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P310,P330,P361,P403+P233,P405,P501
• 危险品运输编号：
  2811
• 危险性描述：
  H301,H311,H331

SDS

Name:	2-Chloro-4-fluorobenzamide 97% Material Safety Data Sheet
Synonym:
CAS:	88578-90-9

Section 1 - Chemical Product MSDS Name:2-Chloro-4-fluorobenzamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
88578-90-9	2-Chloro-4-fluorobenzamide	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.

---

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# 88578-90-9: 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: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 147 - 149 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H5ClFNO
Molecular Weight: 174

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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, bases, acids.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 88578-90-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-4-fluorobenzamide - 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# 88578-90-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 88578-90-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 88578-90-9 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：

  2-氯-4-氟苯甲酰胺 以 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 17.0h， 生成 1-(2-chloro-4-fluorobenzoyl)-3-(2,2-dimethyl-4-oxo-4H-benzo[1,3]dioxin-7-yl)urea
  参考文献：
  名称：

  酰基脲作为人类肝糖原磷酸化酶抑制剂，用于治疗2型糖尿病。

  摘要：

  使用集中筛选方法，已发现酰基脲是人类肝糖原磷酸化酶（hlGPa）的新型抑制剂。与兔肌肉糖原磷酸化酶b形成复合物的筛选命中1（IC50 = 2 microM）的X射线结构表明，该1结合在AMP位点，即二聚酶的主要变构效应物位点。X射线结构数据支持的化学优化的第一个周期产生了衍生物21，该衍生物抑制hlGPa，IC50为23 +/- 1 nM，但在离体大鼠肝细胞中仅显示中等程度的细胞活性（IC50 = 6.2 microM）。（i）3D药效团模型指导进一步优化，该模型源自24种化合物的训练集，揭示了生物活性的关键化学特征，以及（ii）与hlGPa形成复合物的21的1.9埃晶体结构。合成了第二组化合物，得到具有改善的细胞活性的42种化合物（h1GPa IC 50 ＝ 53 +/- 1nM；肝细胞IC 50 ＝ 380nM）。给麻醉的Wistar大鼠施用42只导致胰高血糖素诱导的高血糖峰显着降低。

  DOI：

  10.1021/jm049034y
• 作为产物：
  描述：

  对氟苯甲酰胺 在 N-氯代丁二酰亚胺 、 palladium diacetate 、 三氟乙酸 作用下， 反应 24.0h， 以68%的产率得到2-氯-4-氟苯甲酰胺
  参考文献：
  名称：

  酸促进的钯（II）催化的一级苯甲酰胺的邻位卤代反应：进入卤代芳烃的途中

  摘要：

  使用伯酰胺已经实现了布朗斯台德酸促进的钯（II）催化的卤素（Br，Cl和I）在苯甲酰胺衍生物的芳环上的区域选择性安装。在既定条件下，各种各样的苯甲酰胺都是相容的，无需安装任何外部助剂即可提供卤化产物。温和的反应条件，使用伯酰胺作为指导基团，外部无添加剂的条件和克级反应是该方案的一些吸引人的特征。详细的实验结果表明，布朗斯台德酸在这一转化过程中起着至关重要的作用。

  DOI：

  10.1016/j.catcom.2019.105784

文献信息

• [EN] TACHYKININ RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RECEPTEUR TACHYKININE
  申请人：LILLY CO ELI

  公开号：WO2005000821A1

  公开（公告）日：2005-01-06

  The present invention relates to selective NK-1 receptor antagonists of Formula (I) or a pharmaceutically acceptable salt thereof, for the treatment of disorders associated with an excess of tachykinins.

  本发明涉及选择性NK-1受体拮抗剂的化学式(I)或其药用盐，用于治疗与过多的缓激肽相关的疾病。
• [DE] HARNSTOFF- UND URETHAN-SUBSTITUIERTE ACYLHARNSTOFFE, VERFAHREN ZU DEREN HERSTELLUNG UND DEREN VERWENDUNG ALS ARZNEIMITTEL<br/>[EN] UREA-SUBSTITUTED AND URETHANE-SUBSTITUTED ACYLUREAS, METHODS FOR THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS<br/>[FR] ACYLUREES SUBSTITUEES PAR UREE ET URETHANE, PROCEDES PERMETTANT DE LES PRODUIRE ET LEUR UTILISATION COMME MEDICAMENTS
  申请人：AVENTIS PHARMA GMBH

  公开号：WO2004007437A1

  公开（公告）日：2004-01-22

  Die Erfindung betrifft Harnstoff- und Urethan-substituierte Acylharnstoffe sowie deren physiologisch verträgliche Salze und physiologisch funktionellen Derivate. Die Erfindung betrifft daher Verbindungen der Formel (I), worin die Reste die angegebenen Bedeutungen haben, sowie deren physiologisch verträglichen Salze und Verfahren zu deren Herstellung. Die Verbindungen eignen sich z.B. als Antidiabetika.

  这项发明涉及尿素和脲基取代的酰基尿素，以及其生理相容盐和生理功能衍生物。因此，该发明涉及具有如下所示的结构的化合物（I），其中残基具有所述的含义，以及其生理相容盐和制备方法。这些化合物可用作抗糖尿病药物。
• 1-(3-heterocyclylphenyl)-s-triazine-2,4,6-oxo or thiotrione herbicidal
  申请人：American Cyanamid Company

  公开号：US05610120A1

  公开（公告）日：1997-03-11

  There is provided a 1-(3-heterocyclylphenyl)-s-triazine-2,4,6-oxo or thiotrione compound having the structural formula I ##STR1## Further provided are a composition and a method comprising that compound for the control of undesirable plant species.

  提供一种具有结构式I的1-(3-杂环基苯基)-s-三嗪-2,4,6-酮或硫代三嗪化合物。进一步提供了一种包含该化合物的组合物和方法，用于控制不良植物物种。
• 1-(3-heterocyclyphenyl)-S-triazine-2,6,6-oxo or thiotrione herbicidal
  申请人：American Cyanamid Company

  公开号：US05726126A1

  公开（公告）日：1998-03-10

  There is provided a 1-(3-heterocyclylphenyl)-s-triazine-2, 4,6-oxo or thiotrione compound having the structural formula I ##STR1## Further provided are a composition and a method comprising that compound for the control of undesirable plant species.

  提供一种具有结构式I的1-(3-杂环苯基)-s-三嗪-2,4,6-氧或硫代酮化合物。进一步提供了一种包含该化合物的组合物和方法，用于控制不良植物物种。
• Pyrrole Derivatives As Pharmaceutical Agents
  申请人：Canne Bannen Lynne

  公开号：US20080234270A1

  公开（公告）日：2008-09-25

  Compounds, compositions and methods for modulating the activity of receptors are provided. In particular compounds and compositions are provided for modulating the activity of receptors and for the treatment, prevention, or amelioration of one or more symptoms of disease or disorder directly or indirectly related to the activity of the receptors.

  提供了用于调节受体活性的化合物、组合物和方法。特别提供了用于调节受体活性的化合物和组合物，以及用于治疗、预防或改善与受体活性直接或间接相关的一种或多种疾病或紊乱的症状的方法。

表征谱图