4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one

• ChemBase编号: 96247
• 分子式: C13H8F8O
• 平均质量: 332.1892456
• 单一同位素质量: 332.04474064
• SMILES: FC(C(C(F)F)(F)F)(C(/C=C/C(=O)c1ccccc1)(F)F)F
• Canonical SMILES: FC(C(C(C(/C=C/C(=O)c1ccccc1)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13H8F8O/c14-10(15)12(18,19)13(20,21)11(16,17)7-6-9(22)8-4-2-1-3-5-8/h1-7,10H
• InChIKey: BCBQUHNJLALFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one
• IUPAC传统名: 4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one
• 别名: 4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one

登记号

• MDL号: MFCD00722780
• PubChem SID: 162082896
• PubChem CID: 5709401

理论计算性质

• Acid pKa: 11.724749
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.651416
• LogD (pH = 7.4): 4.6514106
• Log P: 4.6514163
• 摩尔折射率: 60.8288 cm^3
• 极化性: 21.883871 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true