(2,4,6-trifluorophenyl)boronic acid

• ChemBase编号: 32592
• 分子式: C6H4BF3O2
• 平均质量: 175.9009696
• 单一同位素质量: 176.02564443
• SMILES: c1c(cc(c(c1F)B(O)O)F)F
• Canonical SMILES: OB(c1c(F)cc(cc1F)F)O
• InChI: InChI=1S/C6H4BF3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
• InChIKey: IPEIGKHHSZFAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trifluorophenyl)boronic acid
• IUPAC传统名: 2,4,6-trifluorophenylboronic acid
• 别名: 2,4,6-三氟苯硼酸; 2,4,6-Trifluorophenylboronic acid; 2,4,6-Trifluorophenylboronic acid; 2,4,6-Trifluorobenzeneboronic acid; 2,4,6-Trifluorophenylboronic acid; 2,4,6-Trifluorobenzeneboronic acid

登记号

• CAS号: 182482-25-3
• EC号: 000-000-0
• MDL号: MFCD01863169
• Beilstein号: 8549766
• PubChem SID: 160995899; 24874390
• PubChem CID: 2779329

理论计算性质

• Acid pKa: 7.7191854
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0557003
• LogD (pH = 7.4): 1.8886501
• Log P: 2.0583
• 摩尔折射率: 31.2527 cm^3
• 极化性: 12.928747 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 228-235 °C(lit.); ca 235°C; ca 235°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: F3C6H2B(OH)2

详细说明

Sigma Aldrich - 524107

Other Notes
含有不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Synthesis of phenylboronic catechol esters1
• Suzuki-Miyaura coupling reactions with aryl chlorides2 and unstable polyfluorophenyl3
• Enantioselective borane reduction of trifluoroacetophenone4
• Transmetalation5,6