4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione

• ChemBase编号: 122148
• 分子式: C10H7F3O2
• 平均质量: 216.1565896
• 单一同位素质量: 216.03981412
• SMILES: C(C(=O)C(F)F)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(C(F)F)CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H7F3O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-4,10H,5H2
• InChIKey: QRGKDXJGWCBIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione
• IUPAC传统名: 4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione
• 别名: 4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione

登记号

• PubChem SID: 162216501
• PubChem CID: 16394819

理论计算性质

• Acid pKa: 8.003014
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3087623
• LogD (pH = 7.4): 2.2134748
• Log P: 2.3101232
• 摩尔折射率: 46.7112 cm^3
• 极化性: 17.212992 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true