N-(2-氟-4-碘苯基)乙酰氨 | 97760-94-6

• 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: N-(2-氟-4-碘苯基)乙酰氨
• 中文别名: 2-氟-4-碘乙酰苯胺
• 英文名称: N-(2-fluoro-4-iodo-phenyl)-acetamide
• 英文别名: 2-fluoro-4-iodo-acetanilide；N-(2-fluoro-4-iodophenyl)acetamide
• CAS: 97760-94-6
• 化学式: C₈H₇FINO
• mdl: MFCD04039298
• 分子量: 279.053
• InChiKey: HRBWAJGVVZVRSJ-UHFFFAOYSA-N

物化性质

• 熔点：
  152-154 °C(Solv: ethanol (64-17-5))
• 沸点：
  348.3±32.0 °C(Predicted)
• 密度：
  1.875±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-(2-Fluoro-4-iodophenyl)acetamide
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: N-(2-Fluoro-4-iodophenyl)acetamide
CAS number: 97760-94-6

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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: C8H7FINO
Molecular weight: 279.1

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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, hydrogen Iodide.

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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：

  N-(2-氟-4-碘苯基)乙酰氨 在 chromium(VI) oxide 、 盐酸 、 硫酸 、 碘 、 magnesium 、 tin(ll) chloride 、 mercury(II) oxide 作用下， 以 六甲基磷酰三胺 、 乙醚 、 二氯甲烷 、 水 、 溶剂黄146 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 11.5h， 生成 4'-amino-3'-cyano-5'-fluoro-acetophenone
  参考文献：
  名称：

  Kruger; Keck; Noll, Arzneimittel-Forschung/Drug Research, 1984, vol. 34, # 11 A, p. 1612 - 1624

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氟-4-碘苯胺 在 乙酸酐 作用下， 以 四氢呋喃 为溶剂， 生成 N-(2-氟-4-碘苯基)乙酰氨
  参考文献：
  名称：

  Tetrazolyl-phenyl acetamide glucokinase activators

  摘要：

  四唑基苯乙酰胺作为葡萄糖激酶激活剂具有活性，能够增加胰岛素分泌，因此对治疗2型糖尿病有用。

  公开号：

  US20020035266A1

文献信息

• Pyridine derivatives and pharmaceutical compositions containing them
  申请人：AstraZeneca AB

  公开号：US06300352B1

  公开（公告）日：2001-10-09

  The invention relates to novel pyridyl derivatives, their use as medicaments, pharmaceutical formulations containing them and methods for their preparation.

  这项发明涉及新型吡啶衍生物，其用作药物，含有它们的药物配方以及它们的制备方法。
• Understanding Halide Counterion Effects in Enantioselective Ruthenium-Catalyzed Carbonyl (α-Aryl)allylation: Alkynes as Latent Allenes and Trifluoroethanol-Enhanced Turnover in The Conversion of Ethanol to Higher Alcohols via Hydrogen Auto-transfer
  作者：Eliezer Ortiz、Jonathan Z. Shezaf、Yu-Hsiang Chang、Théo P. Gonçalves、Kuo-Wei Huang、Michael J. Krische

  DOI：10.1021/jacs.1c07857

  日期：2021.10.13

  preference that defines metal-centered stereogenicity and, therefrom, the enantioselectivity of C−C coupling in ruthenium-catalyzed anti-diastereo- and enantioselective C−C couplings of primary alcohols with 1-aryl-1-propynes to form products of carbonyl anti-(α-aryl)allylation. Computational studies reveal that a non-classical hydrogen bond between iodide and the aldehyde formyl CH bond stabilizes the favored

  RuX(CO)(η 3 -C 3 H 5 )(JOSIPHOS)（其中 X = Cl、Br 或 I）的晶体学表征揭示了卤化物依赖性非对映异构体偏好，定义了以金属为中心的立体异构性，并由此定义了钌催化的伯醇与 1-芳基-1-丙炔的反非对映和对映选择性 CC 偶联中的 CC 偶联，形成羰基反-(α-芳基)烯丙基化的产物。计算研究表明，碘化物和醛甲酰基 CH 键之间的非经典氢键稳定了羰基加成所需的过渡态。开发了一种改进的催化系统，该系统采用含碘化物预催化剂 RuI(CO) 3 (η 3 -C 3 H 5 ) 与三氟乙醇结合，实现了以前无法实现的转化，如第一个对映选择性钌催化的 CC 所示乙醇偶联生成高级醇。
• [EN] PHENYLALKYL AND PYRIDYLALKYL PIPERAZINE DERIVATIVES<br/>[FR] DERIVES DE PIPERAZINE PHENYLALKYLES ET PYRIDYLALKYLES
  申请人：WARNER LAMBERT CO

  公开号：WO2004041793A1

  公开（公告）日：2004-05-21

  This invention relates to compounds of the formula (1) wherein R?1, R3, R4, X1, and X2¿ are defined as in the specification, pharmaceutical compositions containing them and their use in the treatment of central nervous system and other disorders.

  这项发明涉及公式（1）中的化合物，其中R1、R3、R4、X1和X2的定义如规范中所述，包含它们的药物组合物以及它们在治疗中枢神经系统和其他疾病中的用途。
• Copper-Catalyzed Halogen Exchange in Aryl Halides:  An Aromatic Finkelstein Reaction
  作者：Artis Klapars、Stephen L. Buchwald

  DOI：10.1021/ja028865v

  日期：2002.12.1

  even N-H containing substrates such as sulfonamides, amides, and indoles are compatible with the reaction conditions. Both the reaction rate and the equilibrium conversion of the aryl bromide depend on the choice of the halide salt and the solvent. The best results were obtained using NaI as the halide salt and dioxane, n-butanol, or n-pentanol as the solvents.

  使用包含 5 mol% CuI 和 10 mol% 1,2-或1,3-二胺配体的催化剂体系，开发了一种用于将芳基、杂芳基和乙烯基溴化物转化为相应碘化物的温和且通用的方法。可耐受多种极性官能团，甚至含 NH 的底物如磺酰胺、酰胺和吲哚也与反应条件相容。芳基溴的反应速率和平衡转化率取决于卤化物盐和溶剂的选择。最好的结果是使用 NaI 作为卤化物盐和二恶烷、正丁醇或正戊醇作为溶剂。
• Cyclic Urea Derivatives As Androgen Receptor Antagonists
  申请人：Bock Mark Gary

  公开号：US20140329858A1

  公开（公告）日：2014-11-06

  The present invention is directed to compounds of formula (I) wherein R 1 , R 2 , R 3 , and A are defined herein. The present invention also provides for pharmaceutical compositions comprising a compound of formula (I) as well as to the use of such compounds as androgen receptor antagonists for the treatment of diseases and conditions mediated by the androgen receptor, such as prostate cancer.

  本发明涉及式（I）中R1、R2、R3和A所定义的化合物。本发明还提供了包含式（I）化合物的药物组合物，以及将这些化合物用作雄激素受体拮抗剂治疗由雄激素受体介导的疾病和症状，如前列腺癌。