(4-甲基磺酰苯基)三氟硼酸钾 | 850623-40-4

• 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: (4-甲基磺酰苯基)三氟硼酸钾
• 中文别名: 4-甲基磺酰基苯基三氟硼酸钾
• 英文名称: potassium (4-methanesulphonylphenyl)trifluoborate
• 英文别名: potassium 4-(methylsulfonyl)phenyltrifluoroborate；Potassium (4-methylsulfonylphenyl)trifluoroborate；potassium;trifluoro-(4-methylsulfonylphenyl)boranuide
• CAS: 850623-40-4
• 化学式: C₇H₇BF₃O₂S*K
• mdl: MFCD04115738
• 分子量: 262.102
• InChiKey: QOZWCMTYKAZMHD-UHFFFAOYSA-N

物化性质

• 熔点：
  >300

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

---

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

---

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

---

Section 3. Composition/information on ingredients.
Potassium (4-methylsulfonylphenyl)trifluoroborate
Ingredient name:
CAS number: 850623-40-4

---

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:

---

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.
Storage: Store in closed vessels.

---

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H7BF3KO2S
Molecular weight: 262.1

---

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, sulfur 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-甲基磺酰苯基)三氟硼酸钾 在 氢化铝钠 作用下， 以 2-甲基四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  由有机三氟硼酸钾一锅法合成 [N(PPh3)2]+ 单有机硼氢化物盐产生用于 X 射线晶体学的不寻常结晶化合物

  摘要：

  该贡献描述了有机三氟硼酸钾 (KRBF 3 s) 至其各自的金属单有机硼氢化物 (MRBH 3 s) 的一锅转化，然后进行原位阳离子交换以产生具有 PPN + [N(PPh 3 ) 2 ] +阳离子的单有机硼氢化物。比较CDCl 3中的 PPN +基硼氢化物及其在 DMSO- d 6中的 Na +对应物的反应性研究在无金属反应中显示出增强的对醛和酮的还原能力，以及更大的大气稳定性。许多这些化合物形成适合晶体学评估的晶体。本文分析了八种新的 X 射线结构，允许将 [PPN]RBH 3部分与其固态含金属对应物进行结构比较。在没有金属、阳离子和阴离子作为独立单元的情况下，只有微弱的力有助于晶体组织，包括 BH···H-C 二氢键、C-H··· pi相互作用和 X···H-含杂原子的[PPN]RBH 3 s中的C相互作用。在某些情况下，观察到 RBH 3 –单元之间的超分子相互作用，包括pi - pi相互作用，甚至CF

  DOI：

  10.1021/acs.organomet.2c00353
• 作为产物：
  描述：

  potassium hydrogen difluoride 、 4-（甲磺酰基）苯硼酸 以 甲醇 、 水 为溶剂， 反应 0.25h， 以85%的产率得到(4-甲基磺酰苯基)三氟硼酸钾
  参考文献：
  名称：

  用 DMSO 构建（二氢）噻吩的氧化还原发散性

  摘要：

  我们在此报告了二氢噻吩、噻吩和溴噻吩的氧化还原发散结构，它们分别来自容易获得的烯丙醇、二甲基亚砜 (DMSO) 和 HBr。该策略可用于生物活性和功能分子的可编程和简洁合成。

  DOI：

  10.1002/anie.202109026

文献信息

• Refining boron–iodane exchange to access versatile arylation reagents
  作者：Shubhendu S. Karandikar、David R. Stuart

  DOI：10.1039/d1cc06341c

  日期：——

  Aryl(Mes)iodonium salts, which are multifaceted aryl transfer reagents, are synthesized via boron-iodane exchange. Modification to both the nucleophilic (aryl boron) and electrophilic (mesityl–λ3–iodane) reaction components results in improved yield and faster reaction time compared to previous conditions. Mechanistic studies reveal a pathway that is more like transmetallation than SEAr.

  芳基（中）碘鎓盐是多面芳基转移试剂，通过硼-碘交换合成。与以前的条件相比，对亲核（芳基硼）和亲电子（异丙叉基-λ 3 -碘）反应组分的改性可提高产率并加快反应时间。机理研究揭示了一种更像金属转移而不是 S E Ar 的途径。
• A Straightforward Approach to the Synthesis of Disubstituted Cyclopentenones
  作者：Mariane V. Roldão、Luis Gustavo Souza-Filho、Wanda P. Almeida、Fernando Coelho

  DOI：10.1002/ejoc.201901850

  日期：2020.3.22

  We describe an approach to prepare di‐substituted cyclopentenones with potential anti‐inflammatory activity, using MBH adducts as building blocks. The synthesis is based on a rhodium mediated 1,4‐addition and an intramolecular Friedel‐Crafts type reaction.

  我们描述了一种使用MBH加合物作为构建基来制备具有潜在抗炎活性的双取代环戊烯酮的方法。合成基于铑介导的1,4加成和分子内Friedel-Crafts型反应。