4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one

• ChemBase编号: 95472
• 分子式: C13H10F8O2
• 平均质量: 350.2045256
• 单一同位素质量: 350.05530532
• SMILES: FC(C(C(CC(=O)c1ccccc1)O)(F)F)(C(C(F)F)(F)F)F
• Canonical SMILES: OC(C(C(C(C(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C13H10F8O2/c14-10(15)12(18,19)13(20,21)11(16,17)9(23)6-8(22)7-4-2-1-3-5-7/h1-5,9-10,23H,6H2
• InChIKey: YCAHTGLVMDENOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one
• IUPAC传统名: 4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one
• 别名: 4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one

登记号

• MDL号: MFCD00551737
• PubChem SID: 162082121
• PubChem CID: 2779844

理论计算性质

• Acid pKa: 9.72661
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.578663
• LogD (pH = 7.4): 3.5766478
• Log P: 3.578689
• 摩尔折射率: 61.097 cm^3
• 极化性: 22.904388 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true