1-溴-4-碘-2-三氟甲基苯 | 364-11-4

• 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: 1-溴-4-碘-2-三氟甲基苯
• 中文别名: 3-三氟甲基-4-溴碘苯；2-溴-5-碘三氟甲苯；1-溴-4-碘-2-(三氟甲基)苯
• 英文名称: 1-bromo-4-iodo-2-(trifluoromethyl)benzene
• CAS: 364-11-4
• 化学式: C₇H₃BrF₃I
• 分子量: 350.905
• InChiKey: FTWFSTRWRXORSH-UHFFFAOYSA-N

物化性质

• 熔点：
  78-80℃ (water )
• 沸点：
  245.1±35.0℃ (760 Torr)
• 密度：
  2.176±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  102.1±25.9℃

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  12
• 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：
  3

安全信息

• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-4-iodo-2-trifluoromethylbenzene
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: 1-Bromo-4-iodo-2-trifluoromethylbenzene
CAS number: 364-11-4

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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: C7H3BrF3I
Molecular weight: 350.9

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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 fluoride, 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：

  1-溴-4-碘-2-三氟甲基苯 在 [Rh((R)-BINAP)(norbornadiene)]BF4 、 palladium on activated charcoal 、 palladium diacetate 、 三(邻甲基苯基)磷 lithium chloro-isopropyl-magnesium chloride 、 氢气 、 sodium acetate 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 5.08h， 生成 ethyl 3-[4-[(1R)-3-oxocyclopentyl]-2-(trifluoromethyl)phenyl]propanoate
  参考文献：
  名称：

  NOVEL CALCIUM SENSING RECEPTOR MODULATING COMPOUNDS AND PHARMACEUTICAL USE THEREOF

  摘要：

  该发明涉及新型钙感受受体(CaSR)调节三氟甲基苯基环戊烯化合物，其在式(I)中表示及其衍生物，用作药物的这些化合物，用于治疗的这些化合物，含有这些化合物的药物组合物，使用这些化合物治疗疾病的方法，以及使用这些化合物制造药物。

  公开号：

  US20120129926A1
• 作为产物：
  描述：

  邻溴三氟甲苯 在 盐酸 、 硫酸 、 硝酸 、 tin(ll) chloride 、 sodium nitrite 作用下， 生成 1-溴-4-碘-2-三氟甲基苯
  参考文献：
  名称：

  Some Dihalo-(trifluoromethyl)-benzenes

  摘要：

  DOI：

  10.1021/ja01152a111

文献信息

• 新規リゾホスファチジン酸誘導体
  申请人：田辺三菱製薬株式会社

  公开号：JP2021080183A

  公开（公告）日：2021-05-27

  【課題】本発明は、ＬＰＡ４受容体を特異的に作動する化合物、及びそれを含有する医薬組成物を提供することを目的とする。【解決手段】本発明は、ＬＰＡ４受容体のアゴニスト作用を有し、ＬＰＡ４受容体が関与する血管形成異常を伴う疾患、又は血管障害に伴う疾患、或いはそれに伴う症状の予防及び／又は治療に有用である、新規リゾホスファチジン酸誘導体に関する。また、本発明は、当該リゾホスファチジン酸誘導体を含有する医薬組成物にも関する。【選択図】なし

  本发明旨在提供特异作用于LPA4受体的化合物以及含有该化合物的药物组合物。本发明涉及具有LPA4受体激动剂作用的新型磷脂酰肌醇酸衍生物，对涉及LPA4受体引起的血管形成异常疾病、血管障碍疾病或相关症状的预防和/或治疗具有用处。此外，本发明还涉及含有该磷脂酰肌醇酸衍生物的药物组合物。【选择图】无
• [EN] DIHYDROOXADIAZINONES<br/>[FR] DIHYDROOXADIAZINONES
  申请人：BAYER AG

  公开号：WO2019025562A1

  公开（公告）日：2019-02-07

  The present invention provides dihydrooxydiazinone compounds of general formula (I) : in which R1, R2, R3, and R4, are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative diseases, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)的二氢氧二氮酮化合物：其中R1、R2、R3和R4如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗或预防过度增殖性疾病，作为唯一药剂或与其他活性成分组合使用。
• [EN] PYRROLE DERIVATIVES AS ACC INHIBITORS<br/>[FR] DÉRIVÉS DE PYRROLE UTILISÉS EN TANT QU'INHIBITEURS D'ACC
  申请人：ALMIRALL SA

  公开号：WO2020245297A1

  公开（公告）日：2020-12-10

  Novel pyrrole derivatives of Formula (I) are disclosed; as well as processes for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Acetyl- CoA carboxylase (ACC).

  公式(I)的新吡咯衍生物被公开；以及它们的制备过程、包含它们的药物组合物以及它们作为乙酰辅酶A羧化酶(ACC)抑制剂的疗法应用。
• Expedient Synthesis of N-Fused Indoles: A CF Activation and CH Insertion Approach
  作者：Kohei Fuchibe、Tsukasa Kaneko、Keiji Mori、Takahiko Akiyama

  DOI：10.1002/anie.200901986

  日期：2009.10.12

  Easy does it: A wide range of N‐fused indole skeletons, which are core structures of many biologically potent molecules, are successfully furnished by a niobium‐catalyzed C(sp3)H insertion reaction (see picture). The precursors are readily prepared by a palladium‐catalyzed amination reaction of bromotrifluorotoluenes with cyclic amines.

  简单易行：铌催化的C（sp 3）H插入反应成功地提供了多种N稠合的吲哚骨架，这些骨架是许多具有生物活性的分子的核心结构（参见图片）。通过溴三氟甲苯与环胺的钯催化胺化反应可轻松制备前体。
• [EN] ALPHA-CARBOLINES FOR THE TREATMENT OF CANCER<br/>[FR] ALPHA-CARBOLINES POUR LE TRAITEMENT DU CANCER
  申请人：UNIV MILANO BICOCCA

  公开号：WO2013167730A1

  公开（公告）日：2013-11-14

  The present invention relates to inhibitors of the oncogenic protein kinase ALK of formula (I) as herein described and pharmaceutical compositions thereof, as well as to key intermediates towards their synthesis. The compounds of formula (I) are useful in the preparation of a medicament, in particular for the treatment of cancer.

  本发明涉及如下式（I）所述的致癌蛋白激酶ALK的抑制剂及其药物组合物，以及用于其合成的关键中间体。式（I）的化合物在制备药物中具有用途，特别是用于癌症治疗。