[2-hydroxy-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 292169
• 分子式: C7H6BF3O3
• 平均质量: 205.9269496
• 单一同位素质量: 206.03620911
• SMILES: FC(c1c(O)c(B(O)O)ccc1)(F)F
• Canonical SMILES: OB(c1cccc(c1O)C(F)(F)F)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)4-2-1-3-5(6(4)12)8(13)14/h1-3,12-14H
• InChIKey: PDKFKKGOOLKAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-hydroxy-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 2-hydroxy-3-(trifluoromethyl)phenylboronic acid
• 别名: (2-Hydroxy-3-(trifluoromethyl)phenyl)boronic acid; 2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

登记号

• CAS号: 1072944-17-2
• MDL号: MFCD08689548
• PubChem SID: 180677700
• PubChem CID: 46739026

理论计算性质

• Acid pKa: 8.248023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2374287
• LogD (pH = 7.4): 2.180479
• Log P: 2.2382
• 摩尔折射率: 38.5581 cm^3
• 极化性: 15.506808 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%