[3-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 291130
• 分子式: C10H10BF3O4
• 平均质量: 261.9902096
• 单一同位素质量: 262.06242386
• SMILES: FC(c1cc(C2OCCO2)cc(B(O)O)c1)(F)F
• Canonical SMILES: OB(c1cc(cc(c1)C(F)(F)F)C1OCCO1)O
• InChI: InChI=1S/C10H10BF3O4/c12-10(13,14)7-3-6(9-17-1-2-18-9)4-8(5-7)11(15)16/h3-5,9,15-16H,1-2H2
• InChIKey: QPNGCFKECJVVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 3-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)phenylboronic acid
• 别名: (3-(1,3-Dioxolan-2-yl)-5-(trifluoromethyl)phenyl)boronic acid

登记号

• CAS号: 1072946-51-0
• MDL号: MFCD11053824
• PubChem SID: 180676661
• PubChem CID: 46738933

理论计算性质

• Acid pKa: 8.606071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2602618
• LogD (pH = 7.4): 2.2345243
• Log P: 2.2606
• 摩尔折射率: 51.9564 cm^3
• 极化性: 21.039091 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%