N~1~-甲基-4-(三氟甲基)苯-1,2-二胺 | 35203-49-7

• 物质功能分类: 有机原料 - 氨基化合物
• 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: N~1~-甲基-4-(三氟甲基)苯-1,2-二胺
• 中文别名: [2-氨基-4-(三氟甲基)苯基]-甲基-胺
• 英文名称: N¹-methyl-4-(trifluoromethyl)benzene-1,2-diamine
• 英文别名: N¹-methyl-4-trifluoromethyl-o.phenylenediamine；N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine；2-methylamino-5-trifluoromethylaniline；MB1271；N-methyl-4-trifluoromethyl-1,2-phenylenediamine；N1-methyl-4-trifluoromethyl-benzene-1,2-diamine；1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
• CAS: 35203-49-7
• 化学式: C₈H₉F₃N₂
• mdl: MFCD01571385
• 分子量: 190.168
• InChiKey: KWYSQBACVABOFL-UHFFFAOYSA-N

物化性质

• 熔点：
  53 °C
• 沸点：
  249.7±40.0 °C(Predicted)
• 密度：
  1.314±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 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：
  38
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2921590090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C，密封保存，置于干燥处

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N1-Methyl-4-(trifluoromethyl)benzene-1,2-diamine
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: N1-Methyl-4-(trifluoromethyl)benzene-1,2-diamine
CAS number: 35203-49-7

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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.
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: C8H9F3N2
Molecular weight: 190.2

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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：

  N~1~-甲基-4-(三氟甲基)苯-1,2-二胺 在 氯化亚砜 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 反应 5.0h， 生成 Ethyl-3-(1-methyl-6-trifluoromethyl-2-oxo(2H)quinoxalin-3-yl)-carbazate
  参考文献：
  名称：

  1,2,4-Triazolo[4,3-a]quinoxaline-1,4-diones as antiallergic agents

  摘要：

  A series of new 1,4-dihydro-1,2,4-triazolo[4,3-]quinoxaline-1,4-diones has been prepared. These compounds were tested as inhibitors of antigen-induced release of histamine (AIR) in vitro from rat peritoneal mast cells (RMC) and as inhibitors of IgE-mediated rat passive cutaneous anaphylaxis (PCA). Most of this new class of antiallergic agents showed good activity in the RMC and PCA tests. The most potent compound, 2-acetyl-7-chloro-5-n-propyl-1,2,4-triazolo[4,3-a]quinoxaline-1,4-dione (1x), with an I50 value of 0.1 microM, is 30 times more potent than disodium cromoglycate (DSCG) in the RMC assay.

  DOI：

  10.1021/jm00381a016
• 作为产物：
  描述：

  4-氟-3-硝基三氟甲苯 在 palladium on activated charcoal 氢气 、 potassium carbonate 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 19.0h， 生成 N~1~-甲基-4-(三氟甲基)苯-1,2-二胺
  参考文献：
  名称：

  2-（N-酰基）-氨基苯并咪唑的高效液相合成

  摘要：

  报道了用于合成2-（N-酰基）-氨基苯并咪唑的有效溶液相方案。2-（Ñ酰基） -氨基苯并咪唑环体系使用S-组装Ñ的Ar反应，硝基还原，酰基硫脲的形成和环化用EDC。以高收率和纯度获得酰基保护的2-氨基苯并咪唑衍生物，而无需纯化中间体或最终产物。该反应序列消除了使用剧毒的溴化氰，一种通常用于制备2-氨基苯并咪唑环系统的试剂。

  DOI：

  10.1016/s0040-4039(02)01754-9

文献信息

• Antiviral activity of benzimidazole derivatives. II. Antiviral activity of 2-phenylbenzimidazole derivatives
  作者：Michele Tonelli、Matteo Simone、Bruno Tasso、Federica Novelli、Vito Boido、Fabio Sparatore、Giuseppe Paglietti、Sabrina Pricl、Gabriele Giliberti、Sylvain Blois、Cristina Ibba、Giuseppina Sanna、Roberta Loddo、Paolo La Colla

  DOI：10.1016/j.bmc.2010.02.037

  日期：2010.4

  Seventy-six 2-phenylbenzimidazole derivatives were synthesized and evaluated in cell-based assays for cytotoxicity and antiviral activity against a panel of 10 RNA and DNA viruses. The most commonly affected viruses were, in decreasing order, CVB-2, BVDV, Sb-1, HSV-1, and YFV, while HIV-1 and VSV were not affected, and RSV, VV and Reo-1 were only susceptible to a few compounds. Thirty-nine compounds

  合成了76种2-苯基苯并咪唑衍生物，并在基于细胞的测定中评估了其对一组10种RNA和DNA病毒的细胞毒性和抗病毒活性。受影响最严重的病毒以降序排列，分别是CVB-2，BVDV，Sb-1，HSV-1和YFV，而HIV-1和VSV不受影响，RSV，VV和Reo-1仅易感一些化合物。39种化合物表现出 对至少一种病毒的高活性（EC 50 = 0.1–10μM），其中四种对VV（24，EC 50  = 0.1μM）和BVDV（50，具有EC 50的51和53 分别为1.5、0.8和1.0μM）。最后的化合物在低微摩尔浓度下抑制BVDV和HCV的NS5B RdRp，后者与前者具有结构相似性。所考虑的化合物代表了针对痘病毒，瘟病毒甚至HCV（它们是重要的人类和兽医病原体）的抗病毒剂开发的诱人线索。
• [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] ANTIBIOTIC COMPOUNDS<br/>[FR] COMPOSÉS ANTIBIOTIQUES
  申请人：DISCUVA LTD

  公开号：WO2018037223A1

  公开（公告）日：2018-03-01

  The present invention relates to antibiotic compounds of formula (I), to compositions containing these compounds and to methods of treating bacterial diseases and infections using the compounds. The compounds find application in the treatment of infection with, and diseases caused by, Gram-positive and/or Gram-negative bacteria, and in particular in the treatment of infection with, and diseases caused by, Neisseria gonorrhoeae.

  本发明涉及公式（I）的抗生素化合物，含有这些化合物的组合物，以及使用这些化合物治疗细菌性疾病和感染的方法。这些化合物在治疗革兰氏阳性和/或革兰氏阴性细菌引起的感染和疾病方面具有应用，特别是在治疗由淋病奈瑟菌引起的感染和疾病方面。
• [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。