[2,3-difluoro-4-(4-pentylphenyl)phenyl]boronic acid

• ChemBase编号: 810675
• 分子式: C17H19BF2O2
• 平均质量: 304.1393664
• 单一同位素质量: 304.14461669
• SMILES: B(O)(O)c1c(c(c(cc1)c1ccc(cc1)CCCCC)F)F
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C17H19BF2O2/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-11-15(18(21)22)17(20)16(14)19/h6-11,21-22H,2-5H2,1H3
• InChIKey: IYOLXARVDPOJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,3-difluoro-4-(4-pentylphenyl)phenyl]boronic acid
• IUPAC传统名: 2,3-difluoro-4-(4-pentylphenyl)phenylboronic acid
• 别名: 2,3-DIFLUORO-4'-PENTYLBIPHENYL-4-BORONIC ACID

理论计算性质

• Acid pKa: 8.117398
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.6545587
• LogD (pH = 7.4): 5.5797853
• Log P: 5.6556
• 摩尔折射率: 79.6177 cm^3
• 极化性: 32.90887 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%