2,4-二氯苯基三氟硼酸钾 | 192863-38-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟硼酸钾系列
• 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: 2,4-二氯苯基三氟硼酸钾
• 中文别名: (2,4-二氯苯基)三氟硼酸钾
• 英文名称: Potassium (2,4-dichlorophenyl)trifluoroborate
• 英文别名: potassium;(2,4-dichlorophenyl)-trifluoroboranuide
• CAS: 192863-38-0
• 化学式: C₆H₃BCl₂F₃*K
• 分子量: 252.9
• InChiKey: MASOPVJEJIORDH-UHFFFAOYSA-N

物化性质

• 熔点：
  98-104

计算性质

• 辛醇/水分配系数(LogP)：
  0.05
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 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

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Section 1. Identification of the substance
Potassium (2,4-dichlorophenyl)trifluoroborate
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Potassium (2,4-dichlorophenyl)trifluoroborate
Ingredient name:
CAS number: 192863-38-0

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H3BCl2F3K
Molecular weight: 252.9

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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 chloride, 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：

  苯佐卡因 、 2,4-二氯苯基三氟硼酸钾 在 Pd2(μ-OAc)22 tetrafluoroboric acid 、 sodium nitrite 作用下， 以 水 、 甲醇 为溶剂， 反应 2.0h， 以73%的产率得到Ethyl 2a(2),4a(2)-dichloro[1,1a(2)-biphenyl]-4-carboxylate
  参考文献：
  名称：

  Darses, Sylvain; Michaud, Guillaume; Genet, Jean-Pierre, European Journal of Organic Chemistry, 1999, # 8, p. 1875 - 1883

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4-二氯苯硼酸 在 potassium hydrogen bifluoride 作用下， 以 甲醇 、 水 为溶剂， 以95%的产率得到2,4-二氯苯基三氟硼酸钾
  参考文献：
  名称：

  Darses, Sylvain; Michaud, Guillaume; Genet, Jean-Pierre, European Journal of Organic Chemistry, 1999, # 8, p. 1875 - 1883

  摘要：

  DOI：

文献信息

• Cross-coupling reactions of arenediazonium tetrafluoroborates with potassium aryl- or alkenyltrifluoroborates catalyzed by palladium
  作者：Sylvain Darses、Jean-Pierre Genêt、Jean-Louis Brayer、Jean-Pierre Demoute

  DOI：10.1016/s0040-4039(97)00939-8

  日期：1997.6

  Potassium aryl- and alkenyltrifluoroborates react smoothly with arenediazonium tetrafluoroborates under mild conditions in the presence of a palladium catalyst and without added base.

  在钯催化剂存在下，在不添加碱的条件下，在温和条件下，芳基三氟硼酸烯基钾和烯基三氟硼酸钾与四氟硼酸烯氮鎓平稳地反应。
• Selective functionalization of hindered meta-C–H bond of o-alkylaryl ketones promoted by automation and deep learning
  作者：Jia Qiu、Jiancong Xie、Shimin Su、Yadong Gao、Han Meng、Yuedong Yang、Kuangbiao Liao

  DOI：10.1016/j.chempr.2022.08.015

  日期：2022.12

  sterically hindered aromatic meta-C–H bond is unprecedented and remains to be a major challenge. Promoted by automation-based high-throughput experimentation (HTE) and deep learning (DL), a novel strategy to functionalize the hindered meta-C–H bond is disclosed. With carbon dioxide as a traceless director, a one-pot three-step protocol was developed to achieve selective arylation of o-alkylaryl ketones at

  空间位阻芳族间位-C-H键的选择性功能化是前所未有的，并且仍然是一个主要挑战。在基于自动化的高通量实验 (HTE) 和深度学习 (DL) 的推动下，公开了一种功能化受阻间位-C -H 键的新策略。以二氧化碳为无痕导向器，开发了一种一锅三步方案，以实现邻烷基芳基酮在受阻位点的选择性芳基化位置。这种新策略涉及光诱导的 C-H 羧化、羧基导向的 Pd 催化的 C-H 官能化和微波辅助脱羧。使用 HTE 和 DL，探索了广泛的底物范围（1,032 个反应），并建立了基于 DL 的反应产率预测模型 (CMPRY)。使用未见的邻烷基芳基酮和/或芳基三氟硼酸钾的两个独立测试来评估该模型。该模型在预测看不见的反应方面表现出色；产率的平均绝对误差仅为 6.6% 和 8.4%，表明其在合成应用中的潜力。
• Darses, Sylvain; Michaud, Guillaume; Genet, Jean-Pierre, European Journal of Organic Chemistry, 1999, # 8, p. 1875 - 1883
  作者：Darses, Sylvain、Michaud, Guillaume、Genet, Jean-Pierre

  DOI：——

  日期：——