2-二甲氨-5-硝基三氟甲苯 | 54672-09-2

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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: 2-二甲氨-5-硝基三氟甲苯
• 中文别名: 2-三氟甲基-N,N-二甲基-4-硝基苯胺
• 英文名称: 2-dimethylamino-5-nitrobenzotrifluoride
• 英文别名: dimethyl-(4-nitro-2-trifluoromethylphenyl)amine；2-Dimethylamino-5-nitro-benzo-trifluorid；N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline
• CAS: 54672-09-2
• 化学式: C₉H₉F₃N₂O₂
• 分子量: 234.178
• InChiKey: OIZCWRMHLSZGKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  49.1
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2921430090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N,N-Dimethyl-4-nitro-2-(trifluoromethyl)aniline
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: N,N-Dimethyl-4-nitro-2-(trifluoromethyl)aniline
CAS number: 54672-09-2

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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: C9H9F3N2O2
Molecular weight: 234.2

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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.

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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：

  2-二甲氨-5-硝基三氟甲苯 在 正丁基锂 、 tin(ll) chloride 作用下， 以 乙醚 、 乙醇 、 正己烷 为溶剂， 生成 N,N-二甲基-2-(三氟甲基)-苯胺
  参考文献：
  名称：

  SubstitutedN,N-Dimethylanilines Containing anortho-Trifluoromethyl Group: a Synthesis ofN,N-Dimethyl-2-trifluoromethylaniline.

  摘要：

  DOI：

  10.1055/s-1974-23461
• 作为产物：
  描述：

  2-氟-5-硝基三氟甲苯 、 二甲胺 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以75 %的产率得到2-二甲氨-5-硝基三氟甲苯
  参考文献：
  名称：

  通过三苯胺基聚酰胺的聚合物主链变化调整主要电致变色特性

  摘要：

  成功合成了一种基于三苯胺 (TPA) 的新型二胺，该二胺集成了结构元素，具有高度稳定的氧化还原和电致变色特性，并对其进行了结构表征。通过以下方法获得了三种新的含 TPA 的聚酰胺通过彻底的 NMR 和 FT-IR 研究证实了这种二胺与酰二氯的缩聚反应。主要的电子跃迁和特定的氧化位点分别通过光电和（时间相关的）密度泛函理论（（TD）- DFT）分析进行评估。循环伏安法和光谱电化学研究用于评估氧化还原稳定性，并根据电致变色对比度、响应时间和开关稳定性来理解电致变色行为。因此，合成的聚酰胺综合了高达 67% 的高透射率变化，对着色和热烫的响应时间降至 6.52 s/2.01 s，最大为 219 cm 2/C 的电致变色效率 (EC) 和 500 次循环后衰减高达 5%。所有这些电致变色参数及其变化取决于聚合物中每个酰二氯链段的电子效应。此外，邻位连接甲基的存在降低了整体氧化电位，因此引发了长期稳

  DOI：

  10.1016/j.jphotochem.2022.114272

文献信息

• (Aza)indole derivative and use thereof for medical purposes
  申请人：Kissei Pharmaceutical Co., Ltd.

  公开号：US08003647B2

  公开（公告）日：2011-08-23

  The present invention provides compounds useful as agents for the prevention or treatment of a disease associated with abnormal serum uric acid level which has a uricosuric activity or the like. The present invention relates to (aza)indole derivatives represented by the following general formula (I) having xanthine oxidase inhibitory activities and useful as agents for the prevention or treatment of a disease associated with abnormality of serum uric acid level, prodrugs thereof, or salts thereof. In the formula (I), T represents nitro or cyano and the like; ring J represents aryl or heteroaryl and the like; Q represents carboxy or 5-tetrazolyl and the like; Y represents H, OH, NH2, halogen, nitro, alkyl, alkoxy and the like; X1, X2 and X3 independently represent CR2 or N; R1 and R2 independently represent halogen, cyano, haloalkyl, A-D-E-G, —N(-D-E-G)2 and the like, in the formula, A represents a single bond, O, S and the like; D and G independently represent optionally substituted alkylene, cycloalkylene, heterocycloalkylene, arylene, heteroarylene and the like; E represents a single bond, O, S, COO, SO2 and the like.

  本发明提供了一种化合物，其具有利尿作用或类似作用，可用作预防或治疗与异常血清尿酸水平相关的疾病的药剂。本发明涉及以下通式（I）所代表的（氮）吲哚衍生物，其具有黄嘌呤氧化酶抑制活性，并可用作预防或治疗与血清尿酸水平异常相关的疾病的药剂、其前药或盐。在式（I）中，T代表硝基或氰基等；环J代表芳基或杂芳基等；Q代表羧基或5-四唑基等；Y代表H、OH、NH2、卤素、硝基、烷基、烷氧基等；X1、X2和X3独立地代表CR2或N；R1和R2独立地代表卤素、氰基、卤代烷基、A-D-E-G、—N(-D-E-G)2等，在该式中，A代表单键、O、S等；D和G独立地代表可选取代的烷基、环烷基、杂环烷基、芳基、杂芳基等；E代表单键、O、S、COO、SO2等。
• (aza)indole derivative and use thereof for medical purposes
  申请人：Shimizu Kazuo

  公开号：US08466152B2

  公开（公告）日：2013-06-18

  The present invention provides compounds useful as agents for the prevention or treatment of a disease associated with abnormal serum uric acid level which has a uricosuric activity or the like. The present invention relates to (aza)indole derivatives represented by the following general formula (I) having xanthine oxidase inhibitory activities and useful as agents for the prevention or treatment of a disease associated with abnormality of serum uric acid level, prodrugs thereof, or salts thereof. In the formula (I), T represents nitro or cyano and the like; ring J represents aryl or heteroaryl and the like; Q represents carboxy or 5-tetazolyl and the like; Y represents H, OH, NH2, halogen, nitro, alkyl, alkoxy and the like; X1, X2 and X3 independently represent CR2 or N; R1 and R2 independently represent halogen, cyano, haloalkyl, A-D-E-G, —N(-D-E-G)2 and the like, in the formula, A represents a single bond, O, S and the like; D and G independently represent optionally substituted alkylene, cycloalkylene, heterocycloalkylene, arylene, heteroarylene and the like; E represents a single bond, O, S, COO, SO2 and the like.

  本发明提供了化合物，其作为预防或治疗与异常血清尿酸水平相关的疾病的代理，具有利尿作用或类似作用。本发明涉及以下一般式（I）所代表的（氮）吲哚衍生物，具有黄嘌呤氧化酶抑制活性，可用作预防或治疗与血清尿酸水平异常相关的疾病的代理、其前药或其盐。在公式（I）中，T代表硝基、氰基等；环J代表芳基或杂环芳基等；Q代表羧基或5-四氮唑基等；Y代表H、OH、NH2、卤素、硝基、烷基、烷氧基等；X1、X2和X3独立地代表CR2或N；R1和R2独立地代表卤素、氰基、卤代烷基、A-D-E-G、-N（-D-E-G）2等，在公式中，A代表单键、O、S等；D和G独立地代表可选择的取代基的烷基、环烷基、杂环烷基、芳基、杂环芳基等；E代表单键、O、S、COO、SO2等。
• (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES
  申请人：Kissei Pharmaceutical Co., Ltd.

  公开号：EP2133332B1

  公开（公告）日：2013-09-18
• Gabbutt, Christopher D.; Heron, B. Mark; McCreary, Janice M., Journal of Chemical Research - Part S, 2002, # 2, p. 69 - 71
  作者：Gabbutt, Christopher D.、Heron, B. Mark、McCreary, Janice M.、Thomas, David A.

  DOI：——

  日期：——
• US8003647B2
  申请人：——

  公开号：US8003647B2

  公开（公告）日：2011-08-23

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