4-乙基氨基-3-硝基-苯甲腈 | 90349-18-1

• 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: 4-乙基氨基-3-硝基-苯甲腈
• 英文名称: 4-(ethylamino)-3-nitrobenzonitrile
• 英文别名: 4-Aethylamino-3-nitro-benzonitril；4-cyano-N-ethyl-2-nitroaniline
• CAS: 90349-18-1
• 化学式: C₉H₉N₃O₂
• mdl: MFCD00186035
• 分子量: 191.189
• InChiKey: QIOBDXXEMGRNQX-UHFFFAOYSA-N

物化性质

• 熔点：
  132 °C
• 沸点：
  343.6±37.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  81.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2926909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Ethylamino)-3-nitrobenzonitrile
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: 4-(Ethylamino)-3-nitrobenzonitrile
CAS number: 90349-18-1

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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: C9H9N3O2
Molecular weight: 191.2

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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.

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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：

  4-乙基氨基-3-硝基-苯甲腈 在 硝酸 作用下， 生成 4-(ethyl-nitro-amino)-3,5-dinitro-benzonitrile
  参考文献：
  名称：

  Mattaar, Recueil des Travaux Chimiques des Pays-Bas, 1922, vol. 41, p. 36

  摘要：

  DOI：
• 作为产物：
  描述：

  N-(4-cyanophenyl)-N-ethyl-4-methylbenzenesulfonamide 在 硝酸 作用下， 以 硫酸 为溶剂， 以1.25 g (28%)的产率得到4-乙基氨基-3-硝基-苯甲腈
  参考文献：
  名称：

  Sulfonamide derivatives

  摘要：

  本发明涉及包含磺酰胺衍生物的用于农业或园艺的杀微生物剂。

  公开号：

  US06586617B1

文献信息

• Synthesis, DNA binding and antitrypanosomal activity of benzimidazole analogues of DAPI
  作者：Abdelbasset A. Farahat、Cheree Bennett-Vaughn、Ekaterina M. Mineva、Arvind Kumar、Tanja Wenzler、Reto Brun、Yang Liu、W. David Wilson、David W. Boykin

  DOI：10.1016/j.bmcl.2016.11.006

  日期：2016.12

  corresponding dicyano analogues either by applying Pinner methodology (5a–c, 10 and 13a) or by making amidoximes intermediates that were reduced to the corresponding amidines (15a–c). The new amidines were evaluated in vitro against the protozoan parasite Trypanosoma brucei rhodesiense (T. b. r.). The thiophene analogue 5b and the N-methyl compound 15a showed superior antitrypanosomal activity compared to that

  通过应用Pinner方法（5a – c，10和13a）或制备a胺肟中间体（还原为相应的am）（15a – c），从相应的二氰基类似物制备了一系列新型的苯并咪唑二idine 。在体外评估了新am的抗原生动物寄生虫布鲁氏罗得氏锥虫（T. b。r。）。与亲本I相比，噻吩类似物5b和N-甲基化合物15a显示出优越的抗锥虫活性。
• Small Sequence‐Sensitive Compounds for Specific Recognition of the G⋅C Base Pair in DNA Minor Groove
  作者：Abdelbasset A. Farahat、Pu Guo、Hadir Shoeib、Ananya Paul、David W. Boykin、W. David Wilson

  DOI：10.1002/chem.201904396

  日期：2020.4.6

  series of small size diamidines with thiophene and modified N -alkylbenzimidazole σ-hole module represent specific binding to single G·C base pair (bp) DNA sequence. The variation of N -alkyl or aromatic rings were sensitive to microstructure of DNA minor groove. Thirteen new compounds were synthesized to test their binding affinity and selectivity. The dicyanobenzimidazoles needed to synthesize the

  一系列新型小尺寸二脒与噻吩和修饰的 N-烷基苯并咪唑 σ 孔模块代表与单个 G·C 碱基对 (bp) DNA 序列的特异性结合。N-烷基或芳香环的变化对DNA小沟的微观结构敏感。合成了十三种新化合物来测试它们的结合亲和力和选择性。合成目标二脒所需的二氰基苯并咪唑是通过不同醛与不同3-氨基-4-（烷基-或苯基-氨基）苯甲腈的缩合/环化反应制备的。最终的二脒使用双三甲基甲硅烷基氨基锂(LiN[Si(CH 3 ) 3 ] 2 )或Pinner方法合成。通过生物传感器-SPR、荧光光谱、DNA热熔解、ESI-MS光谱、圆二色性和分子动力学等多种生物物理方法研究，与相似序列AAATTT和AAAGCTTT相比，新合成的化合物对AAAGTTT表现出很强的结合力和选择性。荧光光谱测定的结合亲和力结果与生物传感器-SPR获得的结果一致。这些小尺寸单 G·C bp 高度特异性结合物扩展了未来生物应用的化合物数据库。
• Heterocyclic Compounds As Pharmaceutical Agents
  申请人：Martin Richard

  公开号：US20080132519A1

  公开（公告）日：2008-06-05

  Compounds, compositions and methods for modulating the activity of receptors are provided. In particular, compounds and compositions are provided for modulating the activity of receptors and for the treatment, prevention, or amelioration of one or more symptoms of the disease or disorder directly or indirectly related to the activity of the receptors.

  提供了调节受体活性的化合物、组合物和方法。特别地，提供了调节受体活性以及治疗、预防或改善与受体活性直接或间接相关的疾病或障碍的一个或多个症状的化合物和组合物。
• Heterocyclic compounds as pharmaceutical agents
  申请人：Exelixis, Inc.

  公开号：US07902237B2

  公开（公告）日：2011-03-08

  Compounds, compositions and methods for modulating the activity of receptors are provided. In particular, compounds and compositions are provided for modulating the activity of receptors and for the treatment, prevention, or amelioration of one or more symptoms of the disease or disorder directly or indirectly related to the activity of the receptors.

  本发明提供了调节受体活性的化合物、组合物和方法。具体而言，本发明提供了用于调节受体活性的化合物和组合物，并用于治疗、预防或改善与受体活性直接或间接相关的疾病或障碍的一个或多个症状。
• SULFONAMIDE DERIVATIVES
  申请人：Sumitomo Chemical Takeda Agro Company, Limited

  公开号：EP1174028B1

  公开（公告）日：2004-12-22