N-甲基-2-硝基-4-三氟甲基苯胺 | 20200-22-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯胺系列
• 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: N-甲基-2-硝基-4-三氟甲基苯胺
• 中文别名: N-甲基-2-硝基-4-(三氟甲基)苯胺
• 英文名称: methyl-(2-nitro-4-trifluoromethylphenyl)-amine
• 英文别名: N-methyl-2-nitro-4-(trifluoromethyl)aniline
• CAS: 20200-22-0
• 化学式: C₈H₇F₃N₂O₂
• mdl: MFCD00798375
• 分子量: 220.151
• InChiKey: WNTLWKOCTHOISL-UHFFFAOYSA-N

物化性质

• 熔点：
  73-75 °C(Solv: ethanol (64-17-5))
• 沸点：
  262.1±40.0 °C(Predicted)
• 密度：
  1.427±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  57.8
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2921430090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Methyl-2-nitro-4-trifluoromethylaniline
Synonyms: N-Methyl-2-nitro-4-(trifluoromethyl)aniline

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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-Methyl-2-nitro-4-trifluoromethylaniline
CAS number: 20200-22-0

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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: C8H7F3N2O2
Molecular weight: 220.1

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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：

  N-甲基-2-硝基-4-三氟甲基苯胺 在 N-溴代丁二酰亚胺(NBS) 、 铁粉 、 溶剂黄146 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 8.0h， 生成 3-bromo-N²-methyl-5-trifluoromethyl-benzene-1,2-diamine
  参考文献：
  名称：

  [EN] FUSED HETEROCYCLIC COMPOUND AND USE THEREOF FOR PEST CONTROL
  [FR] COMPOSÉ HÉTÉROCYCLIQUE CONDENSÉ ET UTILISATION DE CELUI-CI POUR LA LUTTE CONTRE LES ORGANISMES NUISIBLES

  摘要：

  提供了一种具有对由化学式（1）表示的害虫具有优异控制效果的化合物。

  公开号：

  WO2013018928A1
• 作为产物：
  描述：

  4-氨基-3-硝基三氟甲苯 在 氢氧化钾 、 硫酸 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 反应 1.25h， 生成 N-甲基-2-硝基-4-三氟甲基苯胺
  参考文献：
  名称：

  某些2-（三氟甲基）-1H-苯并咪唑生物等排体的合成及抗原生动物活性。

  摘要：

  使用短合成路线制备了一系列具有各种5-和6-位生物等位取代基（-Cl，-F，-CF3，-CN），即1-7的2-（三氟甲基）-1H-苯并咪唑衍生物。与阿苯达唑和甲硝唑相比，每种类似物均在体外针对原虫贾第鞭毛虫和阴道毛滴虫进行了测试。几种类似物对这两个物种的IC50值均小于1 microM，这使其比任何一种标准都具有更高的效力。化合物4 [2,5（6）-双（三氟甲基）-1H-苯并咪唑]的活性比阿苯达唑高14倍。该化合物（4）对恶性疟原虫的W2和D6菌株也显示出中等的抗疟活性（分别为5.98和6.12 microM）。

  DOI：

  10.1016/j.ejmech.2005.09.001

文献信息

• [EN] 2-(4-ARYL-1H-IMIDAZOL-1-YL)ANILINE COMPOUNDS<br/>[FR] COMPOSÉS 2-(4-ARYL-1H-IMIDAZOL-1-YL)ANILINE
  申请人：UNIV COLORADO REGENTS

  公开号：WO2015171951A1

  公开（公告）日：2015-11-12

  The present invention provides compounds that are useful as vaccine adjuvants and/or antitumor agents and methods for producing and using the same. In one particular aspect of the invention, compounds of the invention are of the formula (I) where R1, R2, R3 and Ar1 are those defined herein.

  本发明提供了作为疫苗佐剂和/或抗肿瘤药物有用的化合物，以及制备和使用这些化合物的方法。在本发明的一个特定方面，本发明的化合物具有以下式（I）的结构，其中R1、R2、R3和Ar1如本文所定义。
• [EN] FUSED HETEROCYCLIC COMPOUND AND USE THEREOF<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE À CYCLES FUSIONNÉS ET SON UTILISATION
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2010125985A1

  公开（公告）日：2010-11-04

  A fused heterocyclic compound of formula (1): wherein, A1 and A2 represent a nitrogen atom or the like, R1, R2, R3 and R4 represent a halogen atom or the like, R2 and R3 represent a halogen atom or the like, R5 represents a C1-C6 chain hydrocarbon group optionally substituted with one or more halogen atoms, or the like, R6 and R7 represent a C1-C4 chain hydrocarbon group substituted with one or more halogen atoms, or the like, and n represents 0 or 1, has an excellent noxious arthropod controlling effect.

  式（1）的融合杂环化合物：其中，A1和A2代表氮原子或类似物，R1、R2、R3和R4代表卤素原子或类似物，R2和R3代表卤素原子或类似物，R5代表一个或多个卤素原子可选择地取代的C1-C6链烃基，或类似物，R6和R7代表一个或多个卤素原子取代的C1-C4链烃基，或类似物，n代表0或1，具有出色的有害节肢动物控制效果。
• C2-Selective Branched Alkylation of Benzimidazoles by Rhodium(I)-Catalyzed C–H Activation
  作者：Gaël Tran、Danielle Confair、Kevin D. Hesp、Vincent Mascitti、Jonathan A. Ellman

  DOI：10.1021/acs.joc.7b01723

  日期：2017.9.1

  Herein, we report a Rh(I)/bisphosphine/K3PO4 catalytic system allowing for the first time the selective branched C–H alkylation of benzimidazoles with Michael acceptors. Branched alkylation with N,N-dimethyl acrylamide was successfully applied to the alkylation of a broad range of benzimidazoles incorporating a variety of N-substituents and with both electron-rich and -poor functionality displayed

  在本文中，我们报道了Rh（I）/双膦/ K 3 PO 4催化体系，首次使苯并咪唑与Michael受体进行了选择性支链C–H烷基化。用N，N-二甲基丙烯酰胺进行的支化烷基化已成功地用于各种苯并咪唑的烷基化反应，这些苯并咪唑掺入了各种N-取代基，并且在芳烃的不同部位均显示出富电子和贫电子的功能。此外，通过用甲基丙烯酸乙酯进行烷基化来引入季碳。该方法还显示出可用于氮杂苯并咪唑的C 2-选择性支链烷基化。
• Cu-Catalyzed C–H Allylation of Benzimidazoles with Allenes
  作者：Yaxi Dong、Bernhard Breit

  DOI：10.1021/acs.orglett.1c02346

  日期：2021.9.3

  CuH-catalyzed intramolecular cyclization and intermolecular allylation of benzimidazoles with allenes have been described. The reaction proceeded smoothly with the catalytic system of Cu(OAc)2/Xantphos and catalytic amount of (MeO)2MeSiH. This protocol features mild reaction conditions and a good tolerance of substrates bearing electron-withdrawing, electron-donating, or electron-neutral groups. A

  已经描述了 CuH 催化的苯并咪唑与丙二烯的分子内环化和分子间烯丙基化。在Cu(OAc) 2 /Xantphos的催化体系和催化量的(MeO) 2 MeSiH的作用下，反应顺利进行。该协议具有温和的反应条件和对带有吸电子、给电子或电子中性基团的底物的良好耐受性。针对该氢化铜催化体系提出了一种新的催化机理。
• [EN] FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE FUSIONNÉ ET SON UTILISATION POUR LA LUTTE CONTRE LES RAVAGEURS
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2012086848A1

  公开（公告）日：2012-06-28

  A fused heterocyclic compound the formula (1) : wherein A1 represents -NR8-, and the like; A2 represents a nitrogen atom, and the like; A3 represents a nitrogen atom, and the like; R1 represents a C1-C6 chain hydrocarbon group optionally having one or more atoms or groups selected from Group X, and the like; R2, R3, R4, and R5 are same or different and represent independently a C1-C6 chain hydrocarbon group optionally having one or more halogen atoms, and the like; R6 and R7 are same or different and represent independently a C1-C6 chain hydrocarbon group optionally having one or more atoms or groups selected from Group X, and the like; R8 represents a C1-C6 chain hydrocarbon group optionally having one or more atoms or groups selected from Group W, and the like; n represents 0, 1 or 2. The compound has an excellent activity of controlling pests.

  一种融合的杂环化合物，其化学式（1）：其中A1代表-NR8-等；A2代表一个氮原子等；A3代表一个氮原子等；R1代表一个C1-C6链烃基，可选地具有来自X组的一个或多个原子或基团等；R2、R3、R4和R5相同或不同，独立地代表一个C1-C6链烃基，可选地具有一个或多个卤素原子等；R6和R7相同或不同，独立地代表一个C1-C6链烃基，可选地具有来自X组的一个或多个原子或基团等；R8代表一个C1-C6链烃基，可选地具有来自W组的一个或多个原子或基团等；n代表0、1或2。该化合物具有优异的控制害虫活性。