1-(4-硝基苯基)-3-(三氟甲基)苯 | 346-99-6

• 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-(4-硝基苯基)-3-(三氟甲基)苯
• 英文名称: 4-nitro-3'-(trifluoromethyl)-1,1'-biphenyl
• 英文别名: 3'-trifluoromethyl-4-nitrobiphenyl；4'-nitro-3-trifluoromethyl-biphenyl；4'-Nitro-3-trifluormethyl-biphenyl；4'-Nitro-3-(trifluoromethyl)-1,1'-biphenyl；1-(4-nitrophenyl)-3-(trifluoromethyl)benzene
• CAS: 346-99-6
• 化学式: C₁₃H₈F₃NO₂
• 分子量: 267.207
• InChiKey: GZNKLBNXFDXRRQ-UHFFFAOYSA-N

物化性质

• 熔点：
  86 °C
• 沸点：
  346.1±42.0 °C(Predicted)
• 密度：
  1.335±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2904909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(4-Nitrophenyl)-3-(trifluoromethyl)benzene
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: 1-(4-Nitrophenyl)-3-(trifluoromethyl)benzene
CAS number: 346-99-6

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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: C13H8F3NO2
Molecular weight: 267.2

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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：

  1-(4-硝基苯基)-3-(三氟甲基)苯 在 盐酸 、 tin 、 potassium permanganate 、 硫酸 作用下， 生成 3-三氟甲基苯甲酸
  参考文献：
  名称：

  765.某些三氟甲基二苯基衍生物的合成

  摘要：

  DOI：

  10.1039/jr9510003459
• 作为产物：
  描述：

  间氨基三氟甲苯 在 盐酸 、 硫酸 、 水 、 硝酸 、 sodium acetate 、 溶剂黄146 作用下， 生成 1-(4-硝基苯基)-3-(三氟甲基)苯
  参考文献：
  名称：

  三氟甲基二苯基衍生物的进一步研究

  摘要：

  DOI：

  10.1039/jr9540001071

文献信息

• Polyvinylpyridine, a Versatile Solid Phase for Coordinative Immobilisation of Palladium Precatalysts - Applications in Suzuki-Miyaura Reactions
  作者：Andreas Kirschning、Wladimir Solodenko、Klaas Mennecke、Carla Vogt、Susan Gruhl

  DOI：10.1055/s-2006-942370

  日期：2006.6

  The immobilisation of an oxime-based palladacycle on polyvinylpyridine (PVP) resin affords a reusable, air, moisture and thermally stable palladium precatalyst which exerts high activity in Suzuki-Miyaura reactions both in batch as well as continuous-flow processes. Evidence is presented which shows that, besides serving as an anchor for the precatalyst, PVP also acts as a scavenger for Pd particles present in solution.

  将基于肟的钯配合物固定在聚乙烯吡啶（PVP）树脂上，制备出一种可重复使用、对空气、湿气和热稳定的钯前催化剂，在Suzuki-Miyaura反应中，无论是在批次反应还是连续流动过程中，都表现出高活性。有证据表明，除了作为前催化剂的锚点外，PVP还充当溶液中钯粒子的清除剂。
• Transformation of mutagenic aromatic amines into non-mutagenic species by alkyl substituents
  作者：Carsten Glende、Markus Klein、Heimo Schmitt、Lothar Erdinger、Gernot Boche

  DOI：10.1016/s1383-5718(01)00345-x

  日期：2002.3

  the 3'-, 5'-positions (DiMe, DiCF(3)). Compound 7 was modified by introduction of alkyl groups (methyl, tert-butyl, adamantyl) and a trifluoromethyl group (CF(3)) in the 7-position. The derivatives of 1 and 7 show for groups with growing steric demand decreased mutagenic activity. The bulkiest groups (CF(3), tert-butyl and adamantyl) induce the strongest effects on the mutagenicity. It was even possible

  合成了4-氨基联苯（1）（4ABP）和2-氨基芴（7）（2AF）的烷基和三氟甲基衍生物，并使用鼠伤寒沙门氏菌测试仪菌株TA98和TA100在添加和不添加S9混合物的情况下进行了诱变分析。1的修饰是通过在4'-位置，3'-位置（烷基）上连接烷基（甲基，乙基，异丙基，正丁基，叔丁基）和三氟甲基（CF（3））来实现的Me，CF（3））和3'-，5'-位置（DiMe，DiCF（3））。通过在7位引入烷基（甲基，叔丁基，金刚烷基）和三氟甲基（CF（3））对化合物7进行修饰。1和7的导数表明，对于空间需求增长的组，诱变活性降低。最大的组（CF（3），叔丁基和金刚烷基）诱变上最强的影响。通过引入这样的取代基甚至可以消除1和7的诱变性。在工作的最后一部分，我们将实验诱变性与从QSAR相关性得出的计算值进行了比较。我们的发现表明，对于具有大取代基的芳族胺的预测通常过高。在CF（3）-，叔丁基-和金刚烷基中观
• Direct Reaction of Nitroarenes and Thiols via Photodriven Oxygen Atom Transfer for Access to Sulfonamides
  作者：Zhaowei Bao、Juan Zou、Chengli Mou、Zhichao Jin、Shi-Chao Ren、Yonggui Robin Chi

  DOI：10.1021/acs.orglett.2c03770

  日期：2022.12.9

  a novel strategy that directly couples nitro compounds and thiols to form sulfonamides atom- and redox-economically. Mechanistic studies suggest our reaction proceeds via direct photoexcitation of nitroarenes that eventually transfers the oxygen atoms from the nitro group to the thiol unit.

  磺酰胺是药物和农用化学品中的常见基序。通常，此类官能团是通过胺与分别由硝基化合物和硫醇预先合成的磺酰氯反应来制备的。在这里，我们报告了一种新的策略，可以直接偶联硝基化合物和硫醇，经济地形成磺酰胺原子和氧化还原。机理研究表明我们的反应通过硝基芳烃的直接光激发进行，最终将氧原子从硝基转移到硫醇单元。
• Palladium immobilized on guanidine functionalized magnetic nanoparticles: a highly effective and recoverable catalyst for ultrasound aided Suzuki–Miyaura cross-coupling reactions
  作者：Sumanth Hegde、Aatika Nizam、Ajesh Vijayan、Ramesh B. Dateer、Suresh Babu Naidu Krishna

  DOI：10.1039/d3nj03444e

  日期：——

  produced favorable coupled products with excellent yields and was harmonious with various aryl halides and aryl boronic acids. The stability, low palladium leaching, and heterogeneous nature of the nanocatalyst were confirmed by a hot-filtration test. The palladium nanocatalyst could be easily recovered by magnetic field separation and recycled at least 6 times in a row without noticeable loss in its catalytic

  我们设计并制备了一种通过在Fe 3 O 4纳米颗粒表面锚定胍基团可磁性回收的钯催化剂，命名为Fe 3 O 4 @SiO 2 -TCT-Gua-Pd。它被认为是 EtOH/H 2中铃木-宫浦交叉偶联反应 (SMCR) 的有效催化剂O系统在超声波条件下。FT-IR 光谱、场发射扫描电子显微镜 (FESEM)、能量色散 X 射线 (EDX) 微量分析、振动样品磁力测定 (VSM)、透射电子显微镜 (TEM)、X 射线光电子能谱 (XPS)、热重分析(TGA)和电感耦合等离子体原子发射光谱(ICP-AES)分析用于表征Fe 3 O 4 @SiO 2 -TCT-Gua-Pd纳米催化剂的结构。Fe 3 O 4 @SiO 2-TCT-Gua-Pd催化剂产生了良好的偶联产物，收率优异，并且与各种芳基卤化物和芳基硼​​酸相协调。热过滤测试证实了纳米催化剂的稳定性、低钯浸出率和非均质性。钯纳米催化剂可以通过磁场分离轻松回收，并连续循环使用至少
• CN116751137
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  公开号：——

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