2,4-双(三氟甲基)苯硼酸频哪醇酯 | 1073353-65-7

• 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: 2,4-双(三氟甲基)苯硼酸频哪醇酯
• 中文别名: 2,4-双(三氟甲基)苯基硼酸频哪醇酯；24-双(三氟甲基)苯硼酸频那醇酯；2,3-二甲基-6-硝基苯并噻唑4-甲苯磺酸盐
• 英文名称: 4,4,5,5-tetramethyl-2-(2,4-bis(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
• 英文别名: 2-(2,4-bis(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane；2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• CAS: 1073353-65-7
• 化学式: C₁₄H₁₅BF₆O₂
• 分子量: 340.073
• InChiKey: RHUHVJUDRBNCNY-UHFFFAOYSA-N

物化性质

• 沸点：
  79-81°C/1mm
• 密度：
  1.26±0.1 g/cm3(Predicted)
• 闪点：
  79-81°C/1mm

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,4-Bis(trifluoromethyl)phenylboronic acid, pinacol ester
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: 2,4-Bis(trifluoromethyl)phenylboronic acid, pinacol ester
CAS number: 1073353-65-7

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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.
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: C14H15BF6O2
Molecular weight: 340.1

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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, 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：

  2,4-双(三氟甲基)苯硼酸频哪醇酯 在 四(三苯基膦)钯 、 氢溴酸 、 sodium carbonate 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 甲醇 、 水 、 甲苯 、 乙腈 为溶剂， 反应 9.17h， 生成 2-[2,4-Bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine
  参考文献：
  名称：

  CF 3取代基对高效环化金属钌敏化剂电荷转移动力学的影响

  摘要：

  合成了六种无硫氰酸盐的配合物DUY1-DUY6，并研究了它们在染料敏化太阳能电池中的应用，以研究位于辅助配体中的CF 3取代基和锚定配体的结构对理化性质的影响。钌敏化剂的电荷转移动力学和光电性质。当将吸电子基团安装在环金属化配体上并扩展了其与辅助配体的π共轭时，钌配合物的前沿轨道能级似乎足以进行有效的电子注入和染料再生，同时具有较高的采光能力。两个吸电子CF 3相对于o -CF 3和p -CF 3基，亚甲基到环金属化位置降低了金属中心的电子密度。含有m -CF 3基团的敏化剂还显示出更有利的β最低空位自旋轨道分布，以促进氧化染料与碘离子之间的相互作用，从而促进染料的再生。与在N，N-二甲基甲酰胺溶液中吸收的TiO 2膜相比，DUY1-DUY4的吸收曲线吸收了更长的波长，尤其是λY最大的DUY1和DUY2染料。红移最高达30 nm。DUY2染色电池的效率最高，为9.03％，而DUY1，DUY

  DOI：

  10.1021/acs.inorgchem.6b02088
• 作为产物：
  描述：

  异丙醇频哪醇硼酸酯 、 2,4-双(三氟甲基)溴苯 在 正丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 1.0h， 以71%的产率得到2,4-双(三氟甲基)苯硼酸频哪醇酯
  参考文献：
  名称：

  CF 3取代基对高效环化金属钌敏化剂电荷转移动力学的影响

  摘要：

  合成了六种无硫氰酸盐的配合物DUY1-DUY6，并研究了它们在染料敏化太阳能电池中的应用，以研究位于辅助配体中的CF 3取代基和锚定配体的结构对理化性质的影响。钌敏化剂的电荷转移动力学和光电性质。当将吸电子基团安装在环金属化配体上并扩展了其与辅助配体的π共轭时，钌配合物的前沿轨道能级似乎足以进行有效的电子注入和染料再生，同时具有较高的采光能力。两个吸电子CF 3相对于o -CF 3和p -CF 3基，亚甲基到环金属化位置降低了金属中心的电子密度。含有m -CF 3基团的敏化剂还显示出更有利的β最低空位自旋轨道分布，以促进氧化染料与碘离子之间的相互作用，从而促进染料的再生。与在N，N-二甲基甲酰胺溶液中吸收的TiO 2膜相比，DUY1-DUY4的吸收曲线吸收了更长的波长，尤其是λY最大的DUY1和DUY2染料。红移最高达30 nm。DUY2染色电池的效率最高，为9.03％，而DUY1，DUY

  DOI：

  10.1021/acs.inorgchem.6b02088

文献信息

• Transition Metal-Free Synthesis of Pinacol Arylboronate: Regioselective Boronation of 1,3-Disubstituted Benzenes
  作者：Yan Wang、Le Wang、Ling-Yan Chen、Pinaki S. Bhadury、Zhihua Sun

  DOI：10.1071/ch13642

  日期：——

  The regioselective synthesis of pinacol arylboronate has been achieved from 1,3-disubstituted benzene through directed ortho-metallation (DoM)–borylation sequence. A wide range of substituents and borylating reagents were investigated. In situ lithiation and subsequent boronation predominantly occurred at the ortho-position to afford the desired products in moderate yields.

  通过定向正交金属化（DoM）-硼酸化顺序，从 1,3 二甲基苯实现了芳基硼酸频哪醇酯的区域选择性合成。研究了多种取代基和硼酸化试剂。原位锂化和随后的硼化主要发生在正交位置，从而以中等产率得到所需的产物。
• Effect of the CF₃ Substituents on the Charge-Transfer Kinetics of High-Efficiency Cyclometalated Ruthenium Sensitizers
  作者：The-Duy Nguyen、Chun-Han Lin、Chun-Guey Wu

  DOI：10.1021/acs.inorgchem.6b02088

  日期：2017.1.3

  dye-sensitized solar cell was studied to explore the effect of the CF3 substituent positioned in the ancillary ligand and the structure of the anchoring ligand on the physicochemical properties, charge-transfer kinetics, and photovoltaic properties of ruthenium sensitizers. When the electron-withdrawing groups were installed on the cyclometalating ligands and their π conjugation of the ancillary ligand was extended

  合成了六种无硫氰酸盐的配合物DUY1-DUY6，并研究了它们在染料敏化太阳能电池中的应用，以研究位于辅助配体中的CF 3取代基和锚定配体的结构对理化性质的影响。钌敏化剂的电荷转移动力学和光电性质。当将吸电子基团安装在环金属化配体上并扩展了其与辅助配体的π共轭时，钌配合物的前沿轨道能级似乎足以进行有效的电子注入和染料再生，同时具有较高的采光能力。两个吸电子CF 3相对于o -CF 3和p -CF 3基，亚甲基到环金属化位置降低了金属中心的电子密度。含有m -CF 3基团的敏化剂还显示出更有利的β最低空位自旋轨道分布，以促进氧化染料与碘离子之间的相互作用，从而促进染料的再生。与在N，N-二甲基甲酰胺溶液中吸收的TiO 2膜相比，DUY1-DUY4的吸收曲线吸收了更长的波长，尤其是λY最大的DUY1和DUY2染料。红移最高达30 nm。DUY2染色电池的效率最高，为9.03％，而DUY1，DUY