4-氰基-4-联苯硼酸 | 406482-73-3

• 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-氰基-4-联苯硼酸
• 中文别名: 4'-氰基联苯-4-基硼酸；4’-氰基-1,1’-联苯-4-基硼酸
• 英文名称: (4'-cyano-[1,1'-biphenyl]-4-yl)boronic acid
• 英文别名: 4-cyano-4'-biphenylboronic acid；4-cyano-[1,1'-biphenyl]-4'-boronic acid；[4-(4-cyanophenyl)phenyl]boronic acid
• CAS: 406482-73-3
• 化学式: C₁₃H₁₀BNO₂
• 分子量: 223.039
• InChiKey: JYKQRYHFHIAGJD-UHFFFAOYSA-N

物化性质

• 熔点：
  190.5-191.5 °C
• 沸点：
  455.1±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.91
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  64.2
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4’-cyano-1,1’-biphenyl-4-ylboronic acid,
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4’-cyano-1,1’-biphenyl-4-ylboronic acid,
CAS number: 406482-73-3

---

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, refrigerated.
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: C13H10BNO2
Molecular weight: 223.0

---

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.

---

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：

  4-氰基-4-联苯硼酸 在 四(三苯基膦)钯 、 potassium acetate 、 palladium diacetate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 乙醇 、 水 、 甲苯 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  一种化合物及其应用、包含其的有机电致发光器件

  摘要：

  本发明公开了一种化合物及其应用、包含其的有机电致发光器件，所述化合物具有式(I)的结构，所述化合物用作有机电致发光器件中的电子传输材料；所述有机电致发光器件包括基板、第一电极、第二电极和插入在所述第一电极和第二电极之间的至少一层有机层，所述有机层中含有所述化合物中的任意一种或至少两种组合。本发明提供的化合物具有较高的电子注入能力和电子迁移能力，用于有机电致发光器件时，能够使器件具有较高的发光效率、较低的启动电压、较长的使用寿命，器件稳定性高。

  公开号：

  CN111978292B
• 作为产物：
  描述：

  4-(4-溴苯基)苯甲腈 在 sodium periodate 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 ammonium acetate 、 potassium acetate 作用下， 以 水 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 50.5h， 生成 4-氰基-4-联苯硼酸
  参考文献：
  名称：

  Fluorescent chemosensors of carbohydrate triols exhibiting TICT emissions

  摘要：

  4-4'-二取代联苯硼酸（BBAs）是具有“开启”荧光特性的推-拉荧光团。

  DOI：

  10.1039/c5cc03857j

文献信息

• Visible-Light-Mediated Late-Stage Sulfonylation of Boronic Acids via N–S Bond Activation of Sulfonamides
  作者：Jingsong Zhen、Xian Du、Xiaohong Xu、Yihui Li、Han Yuan、Dejing Xu、Can Xue、Yong Luo

  DOI：10.1021/acscatal.1c05669

  日期：2022.2.4

  late-stage arylation of N–S bonds in sulfonamides has been developed with using readily available imines as sulfonyl radical source. Diverse complex sulfones could be synthesized by prefunctionalizaiton and subsequent N–S bond arylation, demonstrating the advantages of using sulfonamides as sulfonylation reagents. Additionally, the mechanism research revealed that probably both EDA complex chemistry and photoredox

  使用容易获得的亚胺作为磺酰基自由基源，已经开发了一种可见光介导的磺酰胺中 N-S 键的后期芳基化。通过预功能化和随后的 N-S 键芳基化可以合成多种复杂的砜，证明了使用磺胺类作为磺酰化试剂的优势。此外，机理研究表明，EDA 复合化学和光氧化还原催化可能是砜形成的原因。这种以底物范围广和反应条件简单为特征的方法还具有较高的原子经济性，因为用于合成亚胺的醛可以在反应后处理后回收。
• Effect of the π-bridge on the light absorption and emission in push-pull coumarins and on their supramolecular organization
  作者：Edgar González-Rodríguez、Brenda Guzmán-Juárez、Montserrat Miranda-Olvera、María del Pilar Carreón-Castro、Mauricio Maldonado-Domínguez、Rafael Arcos-Ramos、Norberto Farfán、Rosa Santillan

  DOI：10.1016/j.saa.2021.120520

  日期：2022.2

  directly conjugated (p-phenylene, alkyne, alkene) bridges were synthesized through a convergent strategy. Using an experimentally calibrated computational protocol, their UV–Visible light absorption and emission spectra in solution were investigated. Remarkably, amide-, alkyne- and alkene-bridges undergo comparable vertical excitations. The different nature of these bridges manifests during excited-state

  八个π扩展一个家庭推-拉带交叉偶联（酰胺）香豆素和直接缀合（p-亚苯基、炔烃、烯烃) 桥是通过收敛策略合成的。使用实验校准的计算协议，研究了它们在溶液中的紫外-可见光吸收和发射光谱。值得注意的是，酰胺桥、炔桥和烯烃桥经历了类似的垂直激发。这些桥的不同性质在激发态弛豫和荧光期间表现出来。我们预测这些分子可以作为低重组能（低于 0.2 eV）的 p 型半导体的构建单元。由于固态自组装对于此应用至关重要，因此我们检查了 π 桥对此类化合物中超分子组织的影响，以确定这些 π 扩展香豆素衍生物中是否存在堆叠。对亚苯基阻碍平面性但允许容易结晶；烯烃桥连分子避开了所有结晶尝试。获得的所有晶体都具有密集的面对面 π 堆叠，层间距为 3.5-3.7 Å，有望促进固态电荷转移过程。
• 유기 화합물 및 이를 포함하는 유기 전계 발광 소자
  申请人：Solus Advanced Materials co., Ltd. 솔루스첨단소재 주식회사(120190660630) Corp. No ▼ 214911-0058927BRN ▼668-81-01406

  公开号：KR20190071889A

  公开（公告）日：2019-06-25

  본 발명은 신규 화합물 및 이를 포함하는 유기 전계 발광 소자에 관한 것으로서, 본 발명에 따른 화합물은 유기 전계 발광 소자의 유기물층, 바람직하게는 발광층에 사용됨에 따라 유기 전계 발광 소자의 발광 효율, 구동 전압, 수명 등을 향상시킬 수 있다.

  本发明涉及一种新化合物以及包含该化合物的有机电致发光器件，根据本发明的化合物能够用于有机电致发光器件的有机层，特别是用于发光层，从而可以提高有机电致发光器件的发光效率、驱动电压和寿命等。
• COMPOUND AND ORGANIC LIGHT-EMITTING DEVICE COMPRISING SAME
  申请人：LG Chem, Ltd.

  公开号：US20190055222A1

  公开（公告）日：2019-02-21

  The present application relates to a compound of Chemical Formula 1 and an organic light emitting device including the same.

  本申请涉及化学式1的化合物以及包括该化合物的有机发光器件。
• 一种化合物、电子传输材料和有机电致发光器件
  申请人：烟台显华化工科技有限公司

  公开号：CN112125892B

  公开（公告）日：2023-08-25

  本申请提供了一种通式(I)的化合物，其可以用于电子传输材料。该化合物具有不对称取代二苯并杂环的母体结构，原子间的键能高，具有良好的热稳定性，并有利于分子间的固态堆积，电子的跃迁能力强，用作电子传输材料使用能有效降低有机电致发光器件驱动电压、提高其电流效率、延长其使用寿命。本申请还提供了一种包含通式(I)化合物的有机电致发光器件和显示装置。