4-溴-1-碘-2-甲氧基苯 | 791642-68-7

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类卤化物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-溴-1-碘-2-甲氧基苯
• 中文别名: 5-溴-2-碘苯甲醚
• 英文名称: 4-bromo-1-iodo-2-methoxybenzene
• 英文别名: 5-bromo-2-iodoanisole
• CAS: 791642-68-7
• 化学式: C₇H₆BrIO
• 分子量: 312.933
• InChiKey: ZQPKPGBEEFOTEK-UHFFFAOYSA-N

物化性质

• 熔点：
  37 °C
• 沸点：
  161-162 °C(Press: 8 Torr)
• 密度：
  2.062±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2909309090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-1-iodo-2-methoxybenzene
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: 4-Bromo-1-iodo-2-methoxybenzene
CAS number: 791642-68-7

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H6BrIO
Molecular weight: 312.9

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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

制备方法与用途

4-溴-1-碘-2-甲氧基苯用于制备作为GlyT-1抑制剂的芳基磺酰苯氧基烷基氨基酸。

反应信息

• 作为反应物：
  描述：

  4-溴-1-碘-2-甲氧基苯 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以75%的产率得到5-溴-2-碘苯酚
  参考文献：
  名称：

  二茂铁基半成品的合成与表征

  摘要：

  我们提出了一系列的三足配体L1 - 3，其折叠成hemicages C1 - 3通过使用协调驱动的动态组合化学。使用1 H NMR，1 H– 1 H COSY，DOSY和ESI-TWIM-MS表征这些半抗原的身份。配体中二茂铁结构单元的自由旋转提供了适应性的方向性，这对于这些半结构的构建是必不可少的。C2对金刚烷的包封表明存在明确界定的内腔作为结合口袋。

  DOI：

  10.1021/acs.joc.8b00146
• 作为产物：
  描述：

  2-甲氧基-4-硝基乙酰苯胺 在 硫酸 、 铁粉 、 溶剂黄146 、 sodium nitrite 作用下， 生成 4-溴-1-碘-2-甲氧基苯
  参考文献：
  名称：

  Stereochemistry of Diphenyls. XLI.¹ The Effect of 4'-Substitution on the Rate of Racemization of 2-Nitro-6-carboxy-2'-methoxydiphenyl

  摘要：

  DOI：

  10.1021/ja01312a026

文献信息

• [EN] TANK-BINDING KINASE INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE KINASES SE LIANT À TANK
  申请人：GILEAD SCIENCES INC

  公开号：WO2015187684A1

  公开（公告）日：2015-12-10

  Compounds having the following formula (I) and methods of their use and preparation are disclosed:

  揭示了具有以下化学式（I）的化合物及其使用和制备方法。
• HEPATITIS C VIRUS INHIBITORS AND USES THEREOF IN PREPARATION OF DRUGS
  申请人：CHANGZHOU YINSHENG PHARMACEUTICAL CO., LTD.

  公开号：US20170253614A1

  公开（公告）日：2017-09-07

  A series of hepatitis C virus (HCV) inhibitors and compositions and applications thereof in the preparation of drugs for treating chronic HCV infection. Especially, a series of compounds that are used as NS5A inhibitors, and compositions and uses thereof in the preparations of drugs.

  一系列丙型肝炎病毒（HCV）抑制剂及其组合物，以及在制备用于治疗慢性HCV感染的药物时的应用。特别是一系列用作NS5A抑制剂的化合物，以及在药物制剂中的组合物和用途。
• [EN] PLK-4 INHIBITORS AND METHOD OF TREATING CANCER WITH SAME<br/>[FR] INHIBITEURS DE PLK4 ET MÉTHODE DE TRAITEMENT DU CANCER À L'AIDE DE CEUX-CI
  申请人：UNIV HEALTH NETWORK

  公开号：WO2012048411A1

  公开（公告）日：2012-04-19

  The invention is directed to a compound represented by the following Structural Formula (I) and (II) and pharmaceutically acceptable salts thereof: (Formula (I)); (Formula (IV)). Compounds represented by this structural formula are kinase inhibitors and are, therefore, disclosed herein for the treatment of cancer. Definitions for the variables in the structural formula are provided herein.

  这项发明涉及一种由以下结构式（I）和（II）表示的化合物及其药学上可接受的盐：（结构式（I））；（结构式（IV））。由该结构式表示的化合物是激酶抑制剂，因此在此披露用于癌症治疗。结构式中变量的定义在此提供。
• NOVEL SUBSTITUTED TRIAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS
  申请人：Van Brandt Sven Franciscus Anna

  公开号：US20120295891A1

  公开（公告）日：2012-11-22

  The present invention is concerned with novel substituted triazole derivatives of Formula (I) wherein Het 1 , R 1 , R 2 , A 1 , A 2 , A 3 , A 4 , L 1 , and L 2 have the meaning defined in the claims. The compounds according to the present invention are useful as gamma secretase modulators. The invention further relates to processes for preparing such novel compounds, pharmaceutical compositions comprising said compounds as an active ingredient as well as the use of said compounds as a medicament.

  本发明涉及具有以下式（I）的新型取代三唑衍生物，其中Het1，R1，R2，A1，A2，A3，A4，L1和L2的含义如权利要求中所定义。根据本发明的化合物可用作γ-分泌酶调节剂。本发明还涉及制备这种新型化合物的方法，包括将所述化合物作为活性成分的药物组合物以及将所述化合物用作药物的用途。
• [EN] 3-PHOSPHOGLYCERATE DEHYDROGENASE INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE LA 3-PHOSPHOGLYCÉRATE DÉSHYDROGÉNASE ET LEURS UTILISATIONS
  申请人：RAZE THERAPEUTICS INC

  公开号：WO2017156165A1

  公开（公告）日：2017-09-14

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。