(2-氟苯甲酰基氨基)-乙酸 | 363-34-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: (2-氟苯甲酰基氨基)-乙酸
• 中文别名: 2-[(2-氟苯基)羰基氨基]乙酸
• 英文名称: 2-(2-fluorobenzamido)acetic acid
• 英文别名: N-(2-fluorobenzoyl)glycine；o-Fluorhippursaeure；2-fluoro-hippuric acid；N-(2-Fluor-benzoyl)-glycin；2-Fluor-benzaminoessigsaeure；2-Fluor-hippursaeure；(2-Fluoro-benzoylamino)-acetic acid；2-[(2-fluorobenzoyl)amino]acetic acid
• CAS: 363-34-8
• 化学式: C₉H₈FNO₃
• mdl: MFCD00460020
• 分子量: 197.166
• InChiKey: QPLHHPDONGSZNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (2-Fluoro-benzoylamino)-acetic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: (2-Fluoro-benzoylamino)-acetic acid
CAS number: 363-34-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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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.

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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.

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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.
Store in closed vessels.
Storage:

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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.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H8FNO3
Molecular weight: 197.2

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

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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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.

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

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (2-氟苯甲酰基氨基)-乙酸 在 sodium acetate 作用下， 以 乙酸酐 为溶剂， 生成 2-(2-氟苯基)-4H-1,3-恶唑-5-酮
  参考文献：
  名称：

  Phenylhydrazone derivative of oxamide and herbicidal composition

  摘要：

  本文揭示了一种由式（I）表示的草胺酰肼衍生物，其中R.sup.1是直链烷基基团，具有2到10个碳原子，支链烷基基团或具有3到10个碳原子的环烷基基团，具有1到3个碳原子的烷基基团，其被具有3到7个碳原子的脂环结构取代，苯基，卤代苯基，具有7到9个碳原子的芳基基团，具有3到6个碳原子的烯基基团，具有2到4个碳原子的烷基基团，其被具有1到4个碳原子的烷氧基团取代，或具有2到10个碳原子的烷基基团，其被1到19个氟原子取代；R.sup.2是氢，氟，氯，甲基基团或甲氧基基团，以及含有该衍生物作为活性成分的除草剂组合物。本发明的式（I）表示的草胺酰肼衍生物表现出高除草活性，并且具有优异的选择性，可以仅杀死杂草，而对水稻、小麦和玉米等作物几乎没有实际危害。

  公开号：

  US04968345A1
• 作为产物：
  描述：

  2-[(2-氟苯甲酰基)氨基]乙酸乙酯 在 水 、 sodium hydroxide 作用下， 以 2-甲基四氢呋喃 为溶剂， 反应 1.0h， 生成 (2-氟苯甲酰基氨基)-乙酸
  参考文献：
  名称：

  Substituents Effect on the Erlenmeyer−Plöchl Reaction: Understanding an Observed Process Reaction Time

  摘要：

  A systematic study on hippuric acid substituents was performed in order to better understand the influence of stereoelectronic factors on the Erlenmeyer reaction rate. In addition, two reaction systems were evaluated: Hunig's base solvent free conditions and catalytic sodium acetate in 2-methyl-THF. The effect on reaction rate of electron withdrawing and electron donating groups are reported. Specifically, the study led to the conclusion that stereoelectronic factors have significant influence in one of our key Erlenmeyer reaction by affecting its reaction rate.

  DOI：

  10.1021/op100032s

文献信息

• 一种丙烯酰胺类化合物、其制备方法及医药用 途
  申请人：徐州医科大学

  公开号：CN107011206B

  公开（公告）日：2020-01-03

  本发明公开了一种丙烯酰胺类化合物、其制备方法及医药用途，其为式I所示的化合物、异构体，或其药学上可接受的盐，本发明所提供丙烯酰胺类化合物、其异构体、或其药学上可接受的盐可应用在制备抗HBV药物中。
• The synthesis, structural characterization and biological evaluation of <i>N</i> -(ferrocenylmethyl amino acid) fluorinated benzene-carboxamide derivatives as potential anticancer agents
  作者：William E. Butler、Paula N. Kelly、Andy G. Harry、Rachel Tiedt、Blanaid White、Rosaleen Devery、Peter T. M. Kenny

  DOI：10.1002/aoc.2994

  日期：2013.5

  N‐(ferrocenylmethyl amino acid) fluorinated benzene‐carboxamide derivatives 4b, 4c, 4d, 4e, 4f, 4g, 4h, 4i and 5b, 5c, 5d, 5e, 5f, 5g, 5h, 5i have been synthesized by coupling ferrocenylmethyl amine 3 with various substituted N‐(fluorobenzoyl) amino acid derivatives using the standard N‐(3‐dimethylaminopropyl)‐N′‐ethylcarbodiimide hydrochloride, 1‐hydroxybenzotriazole protocol. The amino acids employed in

  一系列ñ - （二茂铁基氨基酸）氟代苯甲酰胺衍生物4b中，图4c，图4d，图4e，4f中，4克，4H，4I和图5b，图5c，图5d，图5e，图5f，5克，5H，5I已经由合成使用标准N-（3-二甲基氨基丙基）-N将二茂铁基甲胺3与各种取代的N-（氟苯甲酰基）氨基酸衍生物偶联′-乙基碳二亚胺盐酸盐，1-羟基苯并三唑方案。在这项研究中使用的氨基酸是甘氨酸和L-丙氨酸。所有的化合物的使用的组合物完全表征1 H NMR，13 C NMR，19 F NMR，畸变极化转移增强（DEPT）-135，1个H- 1 h相互关系光谱（COZY）和1 H- 13 C ^ COZY（异核多量子相关性）光谱。这些化合物在雌激素阳性MCF-7乳腺癌细胞系中进行了生物学评估。化合物4g，4i，5h和5i对MCF-7乳腺癌细胞系表现出细胞毒性作用。ñ - （二茂铁基-L-丙氨酸）-3,4,5-三氟苯甲酰胺（5H）是最活跃的化合物，与IC
• Enantioselective N<i>-</i>Heterocyclic Carbene Catalyzed Annulation Reactions with Imidazolidinones
  作者：Elizabeth O'Bryan McCusker、Karl A. Scheidt

  DOI：10.1002/anie.201307292

  日期：2013.12.16

  Add acetic acid: A highly stereoselective N‐heterocyclic carbene (NHC)‐catalyzed formal [4+2] annulation between α,β‐unsaturated aldehydes and imidazolidinones for the synthesis of imidazoles has been developed. Acetic acid serves as a key additive to achieve high chemoselectivity for the formal [4+2] annulation product.

  添加乙酸：已开发出一种高度立体选择性的 N-杂环卡宾 (NHC) 催化的 α,β-不饱和醛和咪唑烷酮之间的 [4+2] 环化，用于合成咪唑。乙酸作为一种关键添加剂，可实现正式 [4+2] 环化产物的高化学选择性。
• Enantioselective N-heterocyclic carbene-catalyzed annulation reactions with imidazolidinones
  申请人：Scheidt Karl A.

  公开号：US20140206886A1

  公开（公告）日：2014-07-24

  Enantiomeric bicyclic lactone compounds as can be prepared via an N-heterocyclic carbene-catalyzed annulation reaction.

  通过N-杂环卡宾催化的环加成反应可以制备对映异构的双环内酯化合物。
• Derivative of 1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide and
  申请人：Kureha Kagaku Kogyo Kabushiki Kaisha

  公开号：US04919707A1

  公开（公告）日：1990-04-24

  Disclosed herein are a derivative of 1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide represented by the formula (I): ##STR1## wherein R.sup.1 represents a straight-chain alkyl group of 2 to 10 carbon atoms; a branched-chain alkyl group or cycloalkyl group of 3 to 10 carbon atoms; a (cycloalkyl)alkyl group of 4 to 10 carbon atoms; a non-substituted- or halogen-substituted phenyl group; an aralkyl group of 7 to 9 carbon atoms; an alkenyl group of 3 to 6 carbon atoms or an alkyl group of 2 to 10 carbon atoms, which has been substituted by 1 to 19 fluorine atoms, and R.sup.2 represents a fluorine atom, a chlorine atom, a methyl group or a methoxy group and a herbicidal composition containing the derivative represented by the formula (I) as an active ingredient.

  本文揭示了一种由式(I)表示的1,5-二苯基-1H-1,2,4-三唑-3-羧酰胺衍生物：其中R.sup.1代表2到10个碳原子的直链烷基基团；3到10个碳原子的支链烷基基团或环烷基基团；4到10个碳原子的(环烷基)烷基基团；未取代或卤素取代的苯基基团；7到9个碳原子的芳基烷基基团；3到6个碳原子的烯基基团或2到10个碳原子的烷基基团，该基团被1到19个氟原子取代；R.sup.2代表氟原子、氯原子、甲基基团或甲氧基基团，以及含有由式(I)表示的衍生物作为活性成分的除草剂组合物。