1-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-1-one

• ChemBase编号: 291292
• 分子式: C17H24BFO3
• 平均质量: 306.1800632
• 单一同位素质量: 306.18025325
• SMILES: CCCCC(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CCCCC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C17H24BFO3/c1-6-7-8-15(20)12-9-10-14(19)13(11-12)18-21-16(2,3)17(4,5)22-18/h9-11H,6-8H2,1-5H3
• InChIKey: WWSWIZAGPCBCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-1-one
• IUPAC传统名: 1-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-1-one
• 别名: 1-(4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pentan-1-one

登记号

• CAS号: 1150271-37-6
• MDL号: MFCD12026068
• PubChem SID: 180676823
• PubChem CID: 46739431

理论计算性质

• Acid pKa: 17.077147
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7692
• LogD (pH = 7.4): 4.7692
• Log P: 4.7692
• 摩尔折射率: 80.1612 cm^3
• 极化性: 32.914284 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%