2,2’-二硫二苯甲酸二甲酯 | 5459-63-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 2,2’-二硫二苯甲酸二甲酯
• 中文别名: 2,2'-二硫二苯甲酸二甲酯
• 英文名称: bis[2-(methoxycarbonyl)phenyl]disulfide
• 英文别名: dimethyl 2,2'-disulfanediyldibenzoate；dimethyl 2,2'-dithiodibenzoate；dimethyl 2,2’-disulfanediyldibenzoate；Dimethyl 2,2'-dithiobisbenzoate；methyl 2-[(2-methoxycarbonylphenyl)disulfanyl]benzoate
• CAS: 5459-63-2
• 化学式: C₁₆H₁₄O₄S₂
• 分子量: 334.417
• InChiKey: NECMWXVJIUGCSW-UHFFFAOYSA-N

物化性质

• 熔点：
  131-134 °C
• 沸点：
  443.5±30.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  103
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2930909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存于室温、干燥且密封的环境。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-{[2-(methoxycarbonyl)phenyl]disulfanyl}benzoate
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.
Methyl 2-{[2-(methoxycarbonyl)phenyl]disulfanyl}benzoate
Ingredient name:
CAS number: 5459-63-2

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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: C16H14O4S2
Molecular weight: 334.4

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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, sulfur oxides.

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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：

  2,2’-二硫二苯甲酸二甲酯 在 水 、 氯 作用下， 生成 糖精
  参考文献：
  名称：

  Method of preparing ortho sulfonyl chloride benzoic acid esters

  摘要：

  公开号：

  US02667503A1
• 作为产物：
  描述：

  邻氨基苯甲酸甲酯 在 tetrafluoroboric acid 、 sodium nitrite 、 二硫化碳 、 tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate 作用下， 以 水 、 丙酮 、 二甲基亚砜 为溶剂， 反应 6.33h， 以94%的产率得到2,2’-二硫二苯甲酸二甲酯
  参考文献：
  名称：

  二芳基二硫化物的化学选择性合成是通过四氟硼酸are烯鎓和CS2的可见光介导的偶联。

  摘要：

  通过可见光促进的易于获得的四氟硼酸芳族重氮鎓和CS2的偶联，开发了一种高效的化学选择性合成二芳基二硫化物的方法。该实用且方便的方案为以环境友好的方式以良好或优异的收率组装一系列二硫化物提供了直接途径。

  DOI：

  10.3762/bjoc.13.91

文献信息

• Carboxy Pyridinium Bromide Perbromide Reagents, Part I: Selective Oxidation of Thiols and Sulfides
  作者：Moslem M. Lakouraj、Keivan Ghodrati

  DOI：10.1080/10426500701670683

  日期：2008.5.14

  Efficient and convenient oxidation of aliphatic and aromatic thiols to disulfides and of sulfides to sulfoxides with pyridinium hydrobromide perbromide (PHBP), nicotinic acid hydrobromide perbromide (NAHBP), and 2,6-dicarboxy pyridinium hydrobromide perbromide (DCPHBP) in a solvent or under solvent free conditions and at ambient temperature is introduced.

  使用过溴化氢溴化吡啶鎓 (PHBP)、过溴化氢溴酸烟酸 (NAHBP) 和 2,6-二羧基过溴化氢溴化吡啶鎓 (DCPHBP) 在溶剂或溶剂中，将脂肪族和芳香族硫醇高效且方便地氧化成二硫化物，并将硫化物氧化成亚砜引入了自由条件和环境温度。
• OXIDATIVE COUPLING OF THIOLS BY PYRIDINIUM CHLOROCHROMATE IN SOLUTION AND SOLVENT FREE CONDITIONS
  作者：Peyman Salehi、Afsaneh Farrokhi、Mostafa Gholizadeh

  DOI：10.1081/scc-100105325

  日期：2001.1

  Oxidative coupling of aromatic and aliphatic thiols is achieved efficiently by pyridinium chlorochromate in solution and solvent free conditions. Omitting the solvent does not change the reaction time and product yield significantly, while the need of using the solvent is suppressed and workup procedure becomes easier.

  通过氯铬酸吡啶鎓在溶液和无溶剂条件下有效地实现芳香族和脂肪族硫醇的氧化偶联。省略溶剂不会显着改变反应时间和产物收率，同时抑制使用溶剂的需要并且后处理程序变得更容易。
• Green Aerobic Oxidation of Thiols to Disulfides by Flavin–Iodine Coupled Organocatalysis
  作者：Hiroki Iida、Marina Oka、Ryo Kozako

  DOI：10.1055/a-1520-9916

  日期：2021.7

  molecular iodine successfully promoted the aerobic oxidation of thiols to disulfides under metal-free mild conditions. The activation of molecular oxygen occurred smoothly at room temperature through the transfer of electrons from the iodine catalyst to the biomimetic flavin catalyst, forming the basis for a green oxidative synthesis of disulfides from thiols.

  使用核黄素衍生的有机催化剂和分子碘的耦合催化成功地促进了硫醇在无金属温和条件下有氧氧化成二硫化物。通过将电子从碘催化剂转移到仿生黄素催化剂，分子氧的活化在室温下顺利发生，形成了硫醇绿色氧化合成二硫化物的基础。
• Sequential C–H activation enabled expedient delivery of polyfunctional arenes
  作者：Wensen Ouyang、Xiaoqing Cai、Xiaojian Chen、Jie Wang、Jianhang Rao、Yang Gao、Yanping Huo、Qian Chen、Xianwei Li

  DOI：10.1039/d1cc03243g

  日期：——

  Modular construction of polyfunctional arenes from abundant feedstocks stands as an unremitting pursue in synthetic chemistry, accelerating the discovery of drugs and materials. Herein, using the multiple C–H activation strategy with versatile imidate esters, the expedient delivery of molecular libraries of densely functionalized sulfur-containing arenes was achieved, which enabled the concise construction

  从丰富的原料中模块化构建多功能芳烃是合成化学的不懈追求，加速了药物和材料的发现。在此，使用多功能亚胺酸酯的多重 C-H 活化策略，实现了密集功能化的含硫芳烃分子库的便捷传递，从而能够简明地构建生物活性分子，如双苯萘酚。
• [EN] METHODS FOR PRODUCING ARYLSULFUR PENTAFLUORIDES<br/>[FR] PROCÉDÉS DE PRODUCTION DE PENTAFLUORURES DE SOUFRE ARYLÉS
  申请人：IM & T RES INC

  公开号：WO2010014665A1

  公开（公告）日：2010-02-04

  Novel methods for preparing arylsulfur pentafluorides are disclosed. Arylsulfur halotetrafluoride is reacted with a fluoride source under hydrous conditions to form an arylsulfur pentafluoride. The purification method is also disclosed.

  揭示了制备芳基硫五氟化物的新方法。芳基硫卤四氟化物在湿润条件下与氟化物源反应，形成芳基硫五氟化物。还公开了纯化方法。

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