[5-fluoro-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 32903
• 分子式: C7H5BF4O2
• 平均质量: 207.9180128
• 单一同位素质量: 208.03187268
• SMILES: c1(c(ccc(c1)F)C(F)(F)F)B(O)O
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)C(F)(F)F
• InChI: InChI=1S/C7H5BF4O2/c9-4-1-2-5(7(10,11)12)6(3-4)8(13)14/h1-3,13-14H
• InChIKey: LBDUHXAQWUKBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-fluoro-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 5-fluoro-2-(trifluoromethyl)phenylboronic acid
• 别名: 2-Borono-4-fluorobenzotrifluoride; 5-Fluoro-2-(trifluoromethyl)benzeneboronic acid; 5-Fluoro-2-trifluoromethyl-phenylboronic acid; 5-Fluoro-2-(trifluoromethyl)phenylboronic acid

登记号

• CAS号: 927803-31-4; 928053-97-8
• MDL号: MFCD06656275
• PubChem SID: 160996210
• PubChem CID: 24901780

理论计算性质

• Acid pKa: 8.234836
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6613054
• LogD (pH = 7.4): 2.6031036
• Log P: 2.6621
• 摩尔折射率: 36.7936 cm^3
• 极化性: 14.705347 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%