3,4-双(三氟甲基)苯硼酸 | 1204745-88-9

• 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: 3,4-双(三氟甲基)苯硼酸
• 中文别名: 3,4-二(三氟甲基)苯硼酸
• 英文名称: [3,4-bis(trifluoromethyl)phenyl]boronic acid
• 英文别名: 3,4-Bis(trifluoromethyl)phenylboronic acid
• CAS: 1204745-88-9
• 化学式: C₈H₅BF₆O₂
• 分子量: 257.928
• InChiKey: GIZQTQOXIWPFOA-UHFFFAOYSA-N

物化性质

• 沸点：
  264.0±50.0 °C(Predicted)
• 密度：
  1.50±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  8

安全信息

• 海关编码：
  2931900090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3,4-Bis(trifluoromethyl) phenylboronic acid
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: 3,4-Bis(trifluoromethyl) phenylboronic acid
CAS number: 1204745-88-9

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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, refrigerated.
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: C8H5BF6O2
Molecular weight: 257.9

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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：

  2,6-二溴-N,N'-二-正辛基-1,8:4,5-萘四甲酰基二酰亚胺 、 3,4-双(三氟甲基)苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 12.0h， 以95%的产率得到2,9-Bis[3,4-bis(trifluoromethyl)phenyl]-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
  参考文献：
  名称：

  新颖核-取代的萘二酰亚胺的合成通过铃木交叉偶联和它们的属性†

  摘要：

  本文报道了利用Suzuki交叉偶联反应在2,6位上安装各种芳基取代基的卤代萘二酰亚胺的有效核取代反应。这些化合物的紫外-可见光谱显示出明显的吸收红移和增强的荧光输出，使其成为太阳能电池染料和超分子材料的电活性元素的潜在候选者。

  DOI：

  10.1039/b9nj00476a

文献信息

• [EN] PESTICIDALLY ACTIVE HETEROCYCLIC DERIVATIVES WITH SULPHUR CONTAINING SUBSTITUENTS<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES À ACTION PESTICIDE COMPORTANT DES SUBSTITUANTS CONTENANT DU SOUFRE
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2015144826A1

  公开（公告）日：2015-10-01

  Compounds of formula (I), wherein the substituents are as defined in claim 1, and the agrochemically acceptable salts salts, stereoisomers, enantiomers, tautomers and N-oxides of those compounds, can be used as insecticides and can be prepared in a manner known per se.

  式（I）的化合物，其中取代基如权利要求1所定义，并且这些化合物的农药可接受的盐、立体异构体、对映异构体、互变异构体和N-氧化物，可用作杀虫剂，并且可以按照已知的方法制备。
• Discovery of Antimalarial Azetidine-2-carbonitriles That Inhibit <i>P. falciparum</i> Dihydroorotate Dehydrogenase
  作者：Micah Maetani、Nobutaka Kato、Valquiria A. P. Jabor、Felipe A. Calil、Maria Cristina Nonato、Christina A. Scherer、Stuart L. Schreiber

  DOI：10.1021/acsmedchemlett.7b00030

  日期：2017.4.13

  novel compounds derived from diversity-oriented synthesis with activity in multiple stages of the malaria parasite life cycle. Here, we report the optimization of a potent series of antimalarial inhibitors consisting of azetidine-2-carbonitriles, which we had previously shown to target P. falciparum DHODH in a biochemical assay. Optimized compound BRD9185 (27) has in vitro activity against multidrug-resistant

  二氢乳清酸脱氢酶（DHODH）是在疟原虫（疟疾的致病原）的原生动物寄生虫中嘧啶生物合成所必需的酶。最近，我们报道了鉴定自源自面向多样性的合成的新型化合物，该化合物在疟疾寄生虫生命周期的多个阶段均具有活性。在这里，我们报告了一系列有效的抗疟疾抑制剂的优化，这些抑制剂由氮杂环丁烷-2-腈组成，我们先前已在生化分析中证明它们靶向恶性疟原虫DHODH。优化的化合物BRD9185（27）对多药耐药的血液阶段寄生虫具有体外活性（EC50 = 0.016μM），在伯氏疟原虫小鼠模型中仅需三剂即可治愈。
• Sequential catalysis: exploiting a single rhodium(<scp>i</scp>) catalyst to promote an alkyne hydroacylation–aryl boronic acid conjugate addition sequence
  作者：Maitane Fernández、Matthias Castaing、Michael C. Willis

  DOI：10.1039/c6sc03066a

  日期：——

  reaction components. Incorporation of an enantiomerically pure bis-phosphine ligand renders the process enantioselective. Superior levels of enantioselectivity (up to >99% ee) can be achieved from using a two catalyst system, whereby two Rh(I) complexes, one incorporating an achiral bis-phosphine ligand and the second a chiral diene ligand, are introduced at the start of the reaction sequence.

  我们证明单个Rh（I）配合物可以促进两个机械上不同的C–C键形成反应–炔烃加氢酰化反应和芳基硼酸共轭物加成反应–从三个易得片段的受控组装中提供取代的酮产物。这是通过单个催化剂促进Rh（I）/ Rh（III）循环和氧化还原中性Rh（I）循环的罕见示例。该方法的范围很广，允许所有三个反应组分的显着变化。对映体纯的双膦配体的结合使该方法对映选择性。通过使用两个催化剂体系，可以实现优异的对映选择性（最高> 99％ee），其中两个Rh（I）配合物，其中一种包含非手性双膦配体，第二种为手性二烯配体，在反应序列开始时引入。
• 화합물 및 이를 이용한 유기발광소자
  申请人：LG CHEM, LTD. 주식회사 엘지화학(120010134563) Corp. No ▼ 110111-2207995BRN ▼107-81-98139

  公开号：KR20180035503A

  公开（公告）日：2018-04-06

  본 명세서는 화합물 및 이를 포함한 유기 발광 소자를 제공한다.

  这份规格说明书提供了化合物和包括它们的有机发光器件。
• 含多个三氟甲基及至少在苯基邻位上有多取代桥联的有机化合物、有机电致发光元件和电子设备
  申请人：潍坊艾迪化工有限公司

  公开号：CN117384108A

  公开（公告）日：2024-01-12

  本发明的目的在于，为了改善有机EL元件的光取出效率而提供适合于覆盖层中的低折射率层的化合物。本发明着眼于含多个三氟甲基及至少在苯基邻位上有多取代桥联的有机化合物的薄膜稳定性优异这一点，并发现：本发明含多个三氟甲基及至少在苯基邻位上有多取代桥联的有机化合物显示出低折射率特性，通过作为构成低折射率覆盖层的材料而加以使用，不仅可得到常温发光效率优异的有机EL元件，还能得到高温发光效率优异的有机EL元件。