1-硝基-4-[4-(三氟甲氧基)苯基]苯 | 1019996-86-1

• 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: 1-硝基-4-[4-(三氟甲氧基)苯基]苯
• 英文名称: 4-nitro-4'-trifluoromethoxybiphenyl
• 英文别名: 4-nitro-4'-(trifluoromethoxy)-1,1'-biphenyl；1-Nitro-4-[4-(trifluoromethoxy)phenyl]benzene
• CAS: 1019996-86-1
• 化学式: C₁₃H₈F₃NO₃
• 分子量: 283.207
• InChiKey: ANTKACMMIPBFAY-UHFFFAOYSA-N

物化性质

• 沸点：
  337.8±42.0 °C(Predicted)
• 密度：
  1.368±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 1-Nitro-4-[4-(trifluoromethoxy)phenyl]benzene
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 1-Nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CAS number: 1019996-86-1

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C13H8F3NO3
Molecular weight: 283.2

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-硝基-4-[4-(三氟甲氧基)苯基]苯 在 10 % platinum on carbon 18-冠醚-6 、 氢气 、 碳酸氢钠 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 21.0h， 生成 methyl N-(3-methylbenzyl)-N-[4'-(trifluoromethoxy)biphenyl-4-yl]oxamate
  参考文献：
  名称：

  EP2272817

  摘要：

  公开号：
• 作为产物：
  描述：

  1-溴-4-硝基苯 、 4-三氟甲氧基苯硼酸 在 Pd EnCat-30^TM tetra-butylammonium acetate 作用下， 以 乙醇 为溶剂， 反应 0.17h， 以94%的产率得到1-硝基-4-[4-(三氟甲氧基)苯基]苯
  参考文献：
  名称：

  微波辅助的Suzuki偶联反应与封装的钯催化剂进行分批和连续流转化。

  摘要：

  本文介绍了在微波辐射下由高效钯封装的催化剂（Pd EnCat）介导的Suzuki交叉偶联方案的设计，优化和开发。该方法已在批处理模式下用于经典文库制备，并已在连续流应用中使用，以提供数克的材料。描述了一种在施加外部冷却源的同时使用直接聚焦微波加热的方法。这使得可以在整个反应期间保持低于正常的总体温度，从而导致反应产物的总产率和纯度的显着提高。关于固定催化剂体系的延长寿命和增强的反应性，讨论了该新颖的加热方案的其他方面。

  DOI：

  10.1002/chem.200501400

文献信息

• 신규한 바이사이클릭 니트로이미다졸 카바메이트 화합물, 이를 제조하는 방법 및 이를 유효성분으로 함유하는 결핵 질환의 예방 또는 치료용 약제학적 조성물
  申请人：KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY 한국화학연구원(319980077651)

  公开号：KR101564425B1

  公开（公告）日：2015-10-30

  본 발명은 하기 화학식 1로 표시되는 바이사이클릭 니트로이미다졸 카바메이트 화합물, 이의 광학이성질체 또는 이의 약학적으로 허용가능한 염, 이를 제조하는 방법 및 이를 유효성분으로 함유하는 결핵 질환의 예방 또는 치료용 약제학적 조성물에 관한 것이다. [화학식 1] 상기 화학식 1에서, R1 및 R2는 각각 발명의 상세한 설명에서 정의한 바와 같다. 본 발명의 바이사이클릭 니트로이미다졸 카바메이트 화합물은 활동성 및 비활동성 결핵균에 대해 우수한 억제 효과를 나타내므로, 결핵의 치료에 유용하게 사용될 수 있다.

  本发明涉及如下化学式1所示的生物合成硝基咪唑啉酮卡巴梅特化合物、其光学异构体或其药学上可接受的盐，其制备方法及包含其作为有效成分的用于预防或治疗结核病的药物组合物。在化学式1中，R1和R2分别如发明详细说明中定义。本发明的生物合成硝基咪唑啉酮卡巴梅特化合物对活性和非活性结核菌表现出优异的抑制效果，因此可以有效地用于结核病治疗。
• Discovery of Biphenyl–Sulfonamides as Novel β-<i>N</i>-Acetyl-<scp>d</scp>-Hexosaminidase Inhibitors via Structure-Based Virtual Screening
  作者：Tao Chen、Wen-Qin Li、Zheng Liu、Wen Jiang、Tian Liu、Qing Yang、Xiao-Lei Zhu、Guang-Fu Yang

  DOI：10.1021/acs.jafc.1c01642

  日期：2021.10.13

  Novel insecticidal targets are always in demand due to the development of resistance. OfHex1, a β-N-acetyl-d-hexosaminidase identified in Ostrinia furnacalis (Asian corn borer), is involved in insect chitin catabolism and has proven an ideal target for insecticide development. In this study, structure-based virtual screening, structure simplification, and biological evaluation are used to show that

  由于抗性的发展，总是需要新的杀虫靶标。的Hex1，一个β- Ñ乙酰基d氨基己糖苷酶在识别亚洲玉米螟（亚洲玉米螟），是参与昆虫几丁质分解代谢并已证明对于杀虫剂发展的理想靶标。在这项研究中，基于结构的虚拟筛选，结构简化，和生物学评价用于显示与联苯磺酰胺骨架有很大的潜力作为化合物中Hex1抑制剂。具体而言，化合物10k、10u和10v具有K i值分别为 4.30、3.72 和 4.56 μM，因此，它们比一些报道的非糖基抑制剂更有效，例如粘液素 B 1 ( K i = 26 μM)、小檗碱 ( K i = 12 μM)、2 ( K i = 11.2 μM)，和3 ( K i= 28.9 微米）。此外，抑制动力学评估表明，目标化合物在底物方面是竞争性抑制剂，并且基于毒性预测，它们中的大多数具有有效的药物特性。所得结果表明，联苯磺酰胺骨架具有化学结构简单、合成易处理、活性强、毒性低等特点，在以Hex1
• N-Phenyloxamide derivatives
  申请人：YAMAGUCHI Youichi

  公开号：US20080249175A1

  公开（公告）日：2008-10-09

  A compound represented by the following general formula (I) or a salt thereof, or a hydrate thereof or a solvate thereof having an inhibitory action against plasminogen activator inhibitor-1 (PAI-1): wherein R 1 represents a C 6-10 aryl group; or a C 6-10 aryl group substituted with a group or groups selected from the group consisting of a halogen atom, cyano group, nitro group, a C 1-6 alkyl group, a halogenated C 1-6 alkyl group, a C 1-6 alkoxy group, a halogenated C 1-6 alkoxy group and a C 1-6 alkylsulfanyl group, R 2 represents a C 6-10 aryl group; or a C 6-10 aryl group substituted with a group or groups selected from the group consisting of a halogen atom, hydroxy group, a C 1-6 alkyl group, a halogenated C 1-6 alkyl group, a C 1-6 alkoxy group, a halogenated C 1-6 alkoxy group, a C 1-6 alkylsulfanyl group and phenyl group, X represents a single bond or oxygen atom, Z represents a phenylene group or a substituted phenylene group, m represents 0 or 1.

  由以下一般式(I)表示的化合物或其盐，或其水合物或其溶剂合物，具有对纤溶酶原激活酶抑制剂-1（PAI-1）的抑制作用：其中R1表示一个C6-10芳基团；或一个C6-10芳基团，该芳基团取代为从卤原子、氰基、硝基、C1-6烷基、卤代C1-6烷基、C1-6烷氧基、卤代C1-6烷氧基和C1-6烷基硫基等组成的组或组合物，R2表示一个C6-10芳基团；或一个C6-10芳基团，该芳基团取代为从卤原子、羟基、C1-6烷基、卤代C1-6烷基、C1-6烷氧基、卤代C1-6烷氧基、C1-6烷基硫基和苯基等组成的组或组合物，X表示一个单键或氧原子，Z表示一个苯基或取代苯基，m表示0或1。
• PAI-1 INHIBITOR
  申请人：Yamaguchi Youichi

  公开号：US20090312315A1

  公开（公告）日：2009-12-17

  The compound represented by the following formula (I) and the like have PAI-1 inhibition activity; wherein: R 1 represents a C 6-10 aryl group which may be substituted or the like; T represents a single bond or the like; m represents 0 or 1; when m is 0, G represents —N—C(═O)—CO 2 H or the like; when m is 1, G represents an oxygen atom or the like; R 2 represents a C 6-10 aryl group which may be substituted or the like; E represents the following formula (II) wherein one of R 31 , R 32 , R 33 and R 34 represents the formula R 1 -T-, each of the other three independently represents a hydrogen atom or the like, and R 35 represents the formula —X—Y′, a hydrogen atom or the like; X represents —CH 2 — or the like; Y′ represents a carboxy group or the like; M represents a single bond or the like.

  以下公式（I）表示的化合物及类似化合物具有PAI-1抑制活性；其中：R1代表可能被取代的C6-10芳基或类似基团；T代表单键或类似键；m代表0或1；当m为0时，G代表—N—C(═O)—CO2H或类似基团；当m为1时，G代表氧原子或类似基团；R2代表可能被取代的C6-10芳基或类似基团；E代表以下公式（II），其中R31、R32、R33和R34中的一个代表公式R1-T-，其余三个分别独立地代表氢原子或类似基团，R35代表公式—X—Y′，氢原子或类似基团；X代表—CH2—或类似基团；Y′代表羧基或类似基团；M代表单键或类似键。
• N-phenyloxamide derivatives
  申请人：Institute of Medicinal Molecular Design, inc.

  公开号：US07884234B2

  公开（公告）日：2011-02-08

  A compound represented by the following general formula (I) or a salt thereof, or a hydrate thereof or a solvate thereof having an inhibitory action against plasminogen activator inhibitor-1 (PAI-1): wherein R1 represents a C6-10 aryl group; or a C6-10 aryl group substituted with a group or groups selected from the group consisting of a halogen atom, cyano group, nitro group, a C1-6 alkyl group, a halogenated C1-6 alkyl group, a C1-6 alkoxy group, a halogenated C1-6 alkoxy group and a C1-6 alkylsulfanyl group, R2 represents a C6-10 aryl group; or a C6-10 aryl group substituted with a group or groups selected from the group consisting of a halogen atom, hydroxy group, a C1-6 alkyl group, a halogenated C1-6 alkyl group, a C1-6 alkoxy group, a halogenated C1-6 alkoxy group, a C1-6 alkylsulfanyl group and phenyl group, X represents a single bond or oxygen atom, Z represents a phenylene group or a substituted phenylene group, m represents 0 or 1.

  以下为具有抑制纤维蛋白原激活物抑制剂-1（PAI-1）作用的化合物，其可由以下通式（I）或其盐、水合物或溶剂合物表示：其中R1代表C6-10芳基；或C6-10芳基，其被选择自卤原子、氰基、硝基、C1-6烷基、卤代C1-6烷基、C1-6烷氧基、卤代C1-6烷氧基和C1-6烷基硫基的一组或多组取代，R2代表C6-10芳基；或C6-10芳基，其被选择自卤原子、羟基、C1-6烷基、卤代C1-6烷基、C1-6烷氧基、卤代C1-6烷氧基、C1-6烷基硫基和苯基的一组或多组取代，X代表单键或氧原子，Z代表苯基或取代苯基，m代表0或1。