(2,3,5-trifluorophenyl)boronic acid

• ChemBase编号: 94253
• 分子式: C6H4BF3O2
• 平均质量: 175.9009696
• 单一同位素质量: 176.02564443
• SMILES: B(c1c(c(cc(c1)F)F)F)(O)O
• Canonical SMILES: Fc1cc(F)c(c(c1)B(O)O)F
• InChI: InChI=1S/C6H4BF3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H
• InChIKey: IRMUMGKQAXLGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3,5-trifluorophenyl)boronic acid
• IUPAC传统名: 2,3,5-trifluorophenylboronic acid
• 别名: 2,3,5-三氟苯硼酸; 2,3,6-Trifluorophenylboronic acid; 2,3,5-Trifluorobenzeneboronic acid; 2,3,5-Trifluorophenylboronic acid; 2,3,5-TRIFLUOROPHENYLBORONIC ACID

登记号

• CAS号: 247564-73-4; 247564-71-2
• MDL号: MFCD01863166
• PubChem SID: 24874436; 162080908
• PubChem CID: 4078843

理论计算性质

• Acid pKa: 7.8932314
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.056557
• LogD (pH = 7.4): 1.9378111
• Log P: 2.0583
• 摩尔折射率: 31.2527 cm^3
• 极化性: 12.926348 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: 221 °C (dec.)(lit.); 221(dec.)°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95%; 98%
• 线性分子式: F3C6H2B(OH)2

详细说明

Sigma Aldrich - 524697

Other Notes
含有不定量的酸酐
包装
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active compounds:
• Pyrazole-acids to be used as agonists of human orphan GPCR GPR109a1
• Bicyclic pyrazole carboxylic acid derivatives as a niacin receptor agonist2
• 5-Alkyl and 5-aryl-pyrazole-tetrazoles as agonists of human orphan GPCR GPR109a3