4-碘苯甲酸苄酯 | 136618-42-3

• 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: 4-碘苯甲酸苄酯
• 英文名称: benzyl 4-iodobenzoate
• CAS: 136618-42-3
• 化学式: C₁₄H₁₁IO₂
• mdl: MFCD18072656
• 分子量: 338.145
• InChiKey: MSSYFJWOCVCQJJ-UHFFFAOYSA-N

物化性质

• 沸点：
  397.6±25.0 °C(Predicted)
• 密度：
  1.609±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Benzyl 4-iodobenzoate
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: Benzyl 4-iodobenzoate
CAS number: 136618-42-3

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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, refrigerated.
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: C14H11IO2
Molecular weight: 338.1

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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, 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：

  4-碘苯甲酸苄酯 在 甲酸 、 N-benzyl-1-(10H-phenothiazin-10-yl)naphthalen-2-amine 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 以88%的产率得到苯甲酸苄酯
  参考文献：
  名称：

  Electrochemical phenothiazination of naphthylamines and its application in photocatalysis

  摘要：

  通过化学和位置控制的交叉脱氢偶联方法，使用电化学工具将2-萘胺和苯并噻吩（苯氧噻吩）进行偶联，形成丰富结构多样性的PTH型光催化剂。

  DOI：

  10.1039/d1cc03276c
• 作为产物：
  描述：

  苄基4-硝基苯甲酸酯 在 硫酸 、 铁粉 、 sodium nitrite 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 生成 4-碘苯甲酸苄酯
  参考文献：
  名称：

  Design of Branched and Chiral Solvatochromic Probes:  Toward Quantifying Polarity Gradients in Dendritic Macromolecules

  摘要：

  [GRAPHICS]A pair of chiral, branched monomer building blocks, consisting of a solvatochromic probe and a spectroscopically inactive volume dummy, has been developed. The probe can selectively be excited, and its fluorescence characteristics provide information about local polarity. Incorporation of these monomers into high-generation polyester clendrimers should enable a detailed investigation of the polarity/density profile in dendritic architectures and ultimately allow for the realization of energy gradients from one chromophore building block only.

  DOI：

  10.1021/ol0519902

文献信息

• Amide/Iminium Zwitterionic Catalysts for (Trans)esterification: Application in Biodiesel Synthesis
  作者：Ying-Pong Lam、Xinyan Wang、Fei Tan、Wing-Hin Ng、Ying-Lung Steve Tse、Ying-Yeung Yeung

  DOI：10.1021/acscatal.9b01959

  日期：2019.9.6

  organocatalysts based on an amide anion/iminium cation charge pair has been developed. The zwitterions are easily prepared by reacting aziridines with aminopyridines. They are catalytically applicable to transesterifications and dehydrative esterifications. Mechanistic studies reveal that the amide anion and iminium cation work synergistically in activating the reaction partners, with the iminium cationic

  已经开发了一类基于酰胺阴离子/亚胺阳离子电荷对的两性离子有机催化剂。两性离子易于通过使氮丙啶与氨基吡啶反应来制备。它们催化地适用于酯交换和脱水酯化。机理研究表明，酰胺阴离子和亚胺阳离子在活化反应伙伴方面具有协同作用，亚胺阳离子部分通过非经典氢键与羰基底物相互作用。该反应可在温和条件下用于大规模合成生物柴油。
• [EN] INDAZOLES AS GLUCOCORTICOID RECEPTOR LIGANDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：GLAXO GROUP LTD

  公开号：WO2009050243A1

  公开（公告）日：2009-04-23

  The present invention provides compounds of formula (I), a process for their preparation, to pharmaceutical compositions comprising the compounds and the preparation of said compositions, to intermediates, and to use of the compounds for the manufacture of a medicament for therapeutic treatment, particularly for the treatment of inflammation and/or allergic conditions.

  本发明提供了式（I）的化合物，其制备方法，包含该化合物的药物组合物以及所述组合物的制备，中间体，以及利用该化合物制备治疗药物，特别是用于治疗炎症和/或过敏症状。
• ZWITTERIONIC CATALYSTS FOR (TRANS)ESTERIFICATION: APPLICATION IN FLUOROINDOLE-DERIVATIVES AND BIODIESEL SYNTHESIS
  申请人：The Chinese University of Hong Kong

  公开号：US20210023539A1

  公开（公告）日：2021-01-28

  An amide/iminium zwitterion catalyst has a catalyst pocket size that promotes transesterification and dehydrative esterification. The amide/iminium zwitterions are easily prepared by reacting aziridines with aminopyridines. The reaction can be applied a wide variety of esterification processes including the large-scale synthesis of biodiesel. The amide/iminium zwitterions allow the avoidance of strongly basic or acidic condition and avoidance of metal contamination in the products. Reactions are carried out at ambient or only modestly elevated temperatures. The amide/iminium zwitterion catalyst is easily recycled and reactions proceed in high to quantitative yields.

  一种酰胺/亚胺兹维特离子催化剂具有促进酯交换和脱水酯化的催化剂口袋尺寸。酰胺/亚胺兹维特离子通过将环氮烷与氨基吡啶反应而容易制备。该反应可应用于各种酯化过程，包括生物柴油的大规模合成。酰胺/亚胺兹维特离子可避免强碱性或酸性条件，并避免产品中的金属污染。反应在常温或仅略微升温下进行。酰胺/亚胺兹维特离子催化剂易于回收，反应产率高且接近定量。
• [EN] MORPHOLINONE COMPOUNDS AS FACTOR IXA INHIBITORS<br/>[FR] COMPOSÉS DE MORPHOLINONE EN TANT QU'INHIBITEURS DE FACTEUR IXA
  申请人：MOCHIDA PHARM CO LTD

  公开号：WO2010065717A1

  公开（公告）日：2010-06-10

  The present invention provides a compound of Formula (I) as described herein, or a pharmaceutically acceptable salt or a solvate thereof. The present invention also provides pharmaceutical compositions comprising one or more said compounds, and methods for using said compounds for treating or preventing a thromboses, embolisms, hypercoagulability or fibrotic changes.

  本发明提供了如下描述的化合物I的化合物，或其药用可接受的盐或溶剂。本发明还提供包含一个或多个所述化合物的药物组合物，以及使用所述化合物治疗或预防血栓、栓塞、高凝血性或纤维变化的方法。
• [EN] INDOLE DERIVATIVES AS ALPHA-1 -ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1 -ANTITRYPSIN DEFICIENCY (AATD)<br/>[FR] DÉRIVÉS D'INDOLE UTILISÉS EN TANT QUE MODULATEURS D'ALPHA-1-ANTITRYPSINE POUR TRAITER UNE DÉFICIENCE EN ALPHA-1-ANTITRYPSINE (AATD)
  申请人：VERTEX PHARMA

  公开号：WO2021203023A1

  公开（公告）日：2021-10-07

  Indole derivatives as alpha-l-antitrypsin modulators for treating alpha-l-antitrypsin deficiency (AATD).

  吲哚衍生物作为α-1-抗胰蛋白酶调节剂，用于治疗α-1-抗胰蛋白酶缺乏症（AATD）。