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

• ChemBase编号: 813293
• 分子式: C7H6BF3O3
• 平均质量: 205.9269496
• 单一同位素质量: 206.03620911
• SMILES: B(O)(O)c1c(cc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)5-3-4(12)1-2-6(5)8(13)14/h1-3,12-14H
• InChIKey: MHKOVSRFDDLIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-hydroxy-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 4-hydroxy-2-(trifluoromethyl)phenylboronic acid
• 别名: 4-HYDROXY-2-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

登记号

• CAS号: 943918-05-6

理论计算性质

• Acid pKa: 8.0925665
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2370954
• LogD (pH = 7.4): 2.156474
• Log P: 2.2382
• 摩尔折射率: 38.5581 cm^3
• 极化性: 15.505239 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: 98%