3-硝基-4-三氟甲氧基溴苯 | 95668-20-5

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类硝化物
• 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-硝基-4-三氟甲氧基溴苯
• 中文别名: 4-溴-2-硝基三氟甲氧基苯；2-三氟甲氧基-5-溴硝基苯；2-硝基-4-溴三氟甲氧基苯
• 英文名称: 4-bromo-2-nitro-1-(trifluoromethoxy)benzene
• 英文别名: 5-bromo-2-(trifluoromethoxy)nitrobenzene；4-bromo-1-trifluoromethoxy-2-nitrobenzene；3-Nitro-4-(trifluoromethoxy)bromobenzene
• CAS: 95668-20-5
• 化学式: C₇H₃BrF₃NO₃
• 分子量: 286.005
• InChiKey: OIGUXYDXDJIDCY-UHFFFAOYSA-N

物化性质

• 沸点：
  258℃
• 密度：
  1.811
• 闪点：
  110℃

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 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：
  55
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Nitro-4-(trifluoromethoxy)bromobenzene
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: 3-Nitro-4-(trifluoromethoxy)bromobenzene
CAS number: 95668-20-5

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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: C7H3BrF3NO3
Molecular weight: 286

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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, nitrogen oxides, hydrogen fluoride, hydrogen bromide.

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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-硝基-4-三氟甲氧基溴苯 在 铁粉 、 溶剂黄146 作用下， 反应 2.0h， 以70%的产率得到2-三氟甲氧基-5-溴苯胺
  参考文献：
  名称：

  [EN] MK2 INHIBITORS AND USES THEREOF
  [FR] INHIBITEURS MK2 ET UTILISATIONS ASSOCIÉES

  摘要：

  本发明提供了化合物、其组合物以及使用方法。

  公开号：

  WO2014149164A1

文献信息

• [EN] ANTI-AMYLOID COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS ANTI-AMYLOÏDES ET PROCÉDÉS
  申请人：TREVENTIS CORP

  公开号：WO2012119035A1

  公开（公告）日：2012-09-07

  Anti-amyloid compounds are provided along with methods of use thereof.

  反淀粉样蛋白化合物及其用途方法。
• [EN] AMINE-SUBSTITUTED ARYL OR HETEROARYL COMPOUNDS AS EHMT1 AND EHMT2 INHIBITORS<br/>[FR] COMPOSÉS ARYLE OU HÉTÉROARYLE À SUBSTITUTION AMINE UTILISÉS COMME INHIBITEURS DE EHMT1 ET EHMT2
  申请人：EPIZYME INC

  公开号：WO2017181177A1

  公开（公告）日：2017-10-19

  The present disclosure relates to amine-substituted aryl or heteroaryl compounds. The present disclosure also relates to pharmaceutical compositions containing these compounds and methods of treating a disorder (e.g., sickle cell anemia) via inhibition of a methyltransferase enzyme selected from EHMT1 and EHMT2, by administering an amine-substituted aryl or heteroaryl compound disclosed herein or a pharmaceutical composition thereof to subjects in need thereof. The present disclosure also relates to the use of such compounds for research or other non-therapeutic purposes.

  本公开涉及氨基取代的芳基或杂芳基化合物。本公开还涉及包含这些化合物的药物组合物，以及通过向需要治疗的受试者施用本公开的氨基取代的芳基或杂芳基化合物或其药物组合物，来治疗疾病（例如，镰状细胞性贫血）的方法，该方法通过抑制从EHMT1和EHMT2选择的甲基转移酶酶。本公开还涉及将此类化合物用于研究或其他非治疗目的。
• [EN] IMIDAZOPYRIDAZINECARBONITRILES USEFUL AS KINASE INHIBITORS<br/>[FR] IMIDAZOPYRIDAZINECARBONITRILES POUVANT ÊTRE EMPLOYÉS EN TANT QU'INHIBITEURS DE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010042699A1

  公开（公告）日：2010-04-15

  The invention provides compounds of Formula (I) and pharmaceutically acceptable salts thereof. The Formula (I) imidazopyridazines inhibit protein kinase activity thereby making them useful as anticancer agents.

  该发明提供了式（I）的化合物及其药用可接受的盐。式（I）的咪唑吡啶嗪抑制蛋白激酶活性，因此使它们作为抗癌药物有用。
• A fluorine scan of a tubulin polymerization inhibitor isocombretastatin A-4: Design, synthesis, molecular modelling, and biological evaluation
  作者：Timothée Naret、Jérôme Bignon、Guillaume Bernadat、Mohamed Benchekroun、Helene Levaique、Christine Lenoir、Joelle Dubois、Alain Pruvost、François Saller、Delphine Borgel、Boris Manoury、Veronique Leblais、Romain Darrigrand、Sébastien Apcher、Jean-Daniel Brion、Etienne Schmitt、Frédéric R. Leroux、Mouad Alami、Abdallah Hamze

  DOI：10.1016/j.ejmech.2017.11.055

  日期：2018.1

  the effect of these compounds on the proliferative activity. The introduction of fluorine atom was performed on the phenyl ring or at the linker between the two aromatic rings. The modification of isoCA-4 by introduction of difluoromethoxy group at the para-position (3i) and substitution of the two protons of the linker by two fluorine atoms (3m), produced the most active compounds in the series, with

  合成了一系列基于异康他汀A-4的氟化衍生物的微管蛋白聚合抑制剂，目的是评估这些化合物对增殖活性的影响。氟原子的引入是在苯环上或在两个芳环之间的连接基上进行的。通过在对位（3i）引入二氟甲氧基并用两个氟原子（3m）取代连接基的两个质子，对iso CA-4进行修饰，生成了该系列中活性最高的化合物，IC 50值为0.15–2.2 nM（3i）和0.1–2 nM（3m）分别针对一组六种癌细胞系。与参考CA-4或iso CA-4相比，化合物3i和3m具有更大的抗增殖活性，氟基团的存在导致抗增殖活性的显着增强。分子对接研究表明，化合物3i和3m占据了微管蛋白的秋水仙碱结合位点。在人类非癌细胞中的细胞毒性评估表明，化合物3i和3m在静止的外周血淋巴细胞中实际上无效，并且可能对癌细胞具有选择性的抗增殖活性。对细胞周期分布和形态学微管组织的分析表明，化合物3m诱导了G 2 / M相阻滞，并极大地破坏了微管网络。
• Process for the halogenation, nitration and fluorination of aromatic
  申请人：Rhone-Poulenc Specialistes Chimiques

  公开号：US04876376A1

  公开（公告）日：1989-10-24

  A process for the halogenation (bromination or chlorination)/nitration/fluorination of aromatic derivatives substituted by at least one group containing a halogenoalkyl unit. The aromatic derivative is reacted with a halogen and a nitrating agent in liquid hydrofluoric acid. The products obtained are useful as intermediates for the synthesis of compounds having a plant-protecting or pharmaceutical activity.

  一种用于卤代（溴代或氯代）/硝化/氟代芳香衍生物的方法，其取代至少一个含有卤代烷基单元的基团。在液态氢氟酸中，芳香衍生物与卤素和硝化剂反应。所得产物可用作合成具有植物保护或药物活性化合物的中间体。