3-溴-5-碘甲苯 | 116632-38-3

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 芳香烃
• 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: 3-溴-5-碘甲苯
• 英文名称: 1-bromo-3-iodo-5-methylbenzene
• CAS: 116632-38-3
• 化学式: C₇H₆BrI
• 分子量: 296.933
• InChiKey: CJNMQLWBTZQNAM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 海关编码：
  2903999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-5-iodotoluene
Synonyms: 1-Bromo-3-iodo-5-methylbenzene

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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: 3-Bromo-5-iodotoluene
CAS number: 116632-38-3

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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: C7H6BrI
Molecular weight: 296.9

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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 bromide, 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：

  3-溴-5-碘甲苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 哌啶 、 potassium carbonate 、 三苯基膦 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 96.0h， 生成 2-(5-{3-Methyl-5-[(triisopropylsilanyl)-ethynyl]-phenylethynyl}-4-propoxy-2-trimethylsilanylethynyl-phenoxy)-tetrahydro-pyran
  参考文献：
  名称：

  Synthesis and Properties of Shape-Persistent Macrocyclic Amphiphiles with Switchable Amphiphilic Portions

  摘要：

  The bidirectional- and convergent-type syntheses of functionalized kinked phenyl-ethynyl oligomers containing ethynyl end groups are described. Key steps in both approaches are the bromo-iodo selectivity of the Hagihara coupling and the possibility to deprotect acetylenes containing different silyl protective groups stepwise. Glaser coupling of the oligomeric bisacetylenes results in the corresponding macrocycles that contain polar and nonpolar side groups in a switchable arrangement.

  DOI：

  10.1002/(sici)1521-3765(19981204)4:12<2423::aid-chem2423>3.0.co;2-8
• 作为产物：
  描述：

  2-甲基-4-溴苯胺 在 硫酸 、 碘 、 sodium nitrite 作用下， 以 乙醇 为溶剂， 反应 6.42h， 生成 3-溴-5-碘甲苯
  参考文献：
  名称：

  具有三个1,8-二氮杂蒽单元的形状持久性大环的合成及其在单晶中的堆积

  摘要：

  四个形状持久的大环具有三个1,8- diazaanthracene单元各自被报告的合成（2，3 -图3c）。对于它们中的两个，可以得到单晶，并且可以解决晶体中的结构。这些结构表明，大环2在固态时会自二聚化。令人惊讶地，它还在溶液中形成稳定的二聚体。由于二聚体中大的接触面积，在异常有效的分散相互作用中可见其原因。评估所有大环化合物在单晶以及溶液中在侧向聚合反应中的适用性。

  DOI：

  10.1002/chem.201301798

文献信息

• SULPHUR-LINKED COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS
  申请人：Scott Ian L.

  公开号：US20100093865A1

  公开（公告）日：2010-04-15

  Provided are sulphur-linked compounds, pharmaceutical compositions thereof, and methods of treating ophthalmic diseases and disorders, such as age-related macular degeneration and Stargardt's Disease, using said compounds and compositions.

  提供的是硫连接化合物、其药物组合物以及使用所述化合物和组合物治疗眼科疾病和障碍的方法，例如年龄相关的黄斑变性和斯达加特病。
• An Easy and Multigram-Scale Synthesis of Versatile AA- and AB-Type<i>m</i>-Terphenylenes as Building Blocks for Kinked Polyphenylenes
  作者：Patrick Kissel、Simon Breitler、Viktoria Reinmüller、Patrick Lanz、Lukas Federer、A. Dieter Schlüter、Junji Sakamoto

  DOI：10.1002/ejoc.200900263

  日期：2009.6

  A set of m-terphenylenes having a readily functionalizable hydroxy group as well as either symmetric AA-type or unsymmetric AB-type halide termini have been prepared on a several-gram scale. The synthesis was carried out on the basis of the Suzuki-Miyaura cross-coupling in combination with a TMS masking strategy.

  已经以几克的规模制备了一组具有易于官能化的羟基以及对称 AA 型或不对称 AB 型卤化物末端的间三联苯。该合成是在 Suzuki-Miyaura 交叉偶联结合 TMS 掩蔽策略的基础上进行的。
• A practical and general ipso iodination of arylboronic acids using N-iodomorpholinium iodide (NIMI) as a novel iodinating agent: mild and regioselective synthesis of aryliodides
  作者：R. H. Tale、G. K. Toradmal、V. B. Gopula

  DOI：10.1039/c5ra18820b

  日期：——

  A mild and efficient protocol for the ipso-iodination of aryl boronic acids using N-iodomorpholinium iodide (NIMI) generated in situ from morpholine and molecular iodine as a novel iodinating agent has been developed. The addition of a catalytic amount of copper iodide found to promote rate enhancement of the iodination reaction and dramatic increase in the yield depending upon the nature of the boronic

  为A温和高效的协议本位的芳基硼酸使用-iodination Ñ -iodomorpholinium碘（NIMI）产生原位从吗啉和分子碘作为一种新型的碘化剂已经研制成功。观察到添加催化量的碘化铜可以促进碘化反应的速率提高，并且取决于硼酸的性质，可以显着提高产率。机理研究表明，取决于基材的性质，经典的ipso取代或铜催化的碘脱硼化途径总体上主导了目前的碘化反应。诸如温和的反应条件，操作简便，高至优异的收率，优异的官能团相容性和较低的催化剂载量等特征使该方法潜在地可用于有机合成中。
• [EN] HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE<br/>[FR] DÉRIVÉS D'HYDROXY FORMAMIDE ET LEUR UTILISATION
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO 2) LTD

  公开号：WO2017006295A1

  公开（公告）日：2017-01-12

  Disclosed are compounds having the formula: (I) wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

  揭示了具有以下化学式的化合物：(I)，其中R1、R2和R3如本文所定义，并且揭示了制备和使用这些化合物的方法，包括用作BMP1、TLL1和/或TLL2的抑制剂以及用于治疗与BMP1、TLL1和/或TLL2活性相关的疾病。
• [EN] AMINOTRIAZOLES FOR THE TREATMENT OF DEMYELINATING DISEASES<br/>[FR] AMINOTRIAZOLES POUR TRAITER DES MALADIES DÉMYÉLINISANTES
  申请人：VERTEX PHARMA

  公开号：WO2018106646A1

  公开（公告）日：2018-06-14

  The invention relates to triazole compounds of formula (I') or pharmaceutically acceptable salts thereof, useful as modulators of demyelinating diseases: wherein A is selected from the group consisting of (i), (ii), (iii), (iv), (v), and (vi) The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention, methods of using the compositions and kits thereof in the treatment of various demyelinating and neurodegenerative diseases, including multiple sclerosis.

  该发明涉及式(I')的三唑化合物或其药学上可接受的盐，用作脱髓鞘疾病的调节剂：其中A选自(i)、(ii)、(iii)、(iv)、(v)和(vi)所述的组。该发明还提供包括该发明化合物的药学上可接受的组合物，以及在治疗各种脱髓鞘和神经退行性疾病，包括多发性硬化症中使用这些组合物和配套工具的方法。