4-[4-(trifluoromethyl)phenyl]oxane-2,6-dione

• ChemBase编号: 96018
• 分子式: C12H9F3O3
• 平均质量: 258.1932696
• 单一同位素质量: 258.05037881
• SMILES: O1C(=O)CC(c2ccc(cc2)C(F)(F)F)CC1=O
• Canonical SMILES: FC(c1ccc(cc1)C1CC(=O)OC(=O)C1)(F)F
• InChI: InChI=1S/C12H9F3O3/c13-12(14,15)9-3-1-7(2-4-9)8-5-10(16)18-11(17)6-8/h1-4,8H,5-6H2
• InChIKey: HZDZILMFIREYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(trifluoromethyl)phenyl]oxane-2,6-dione
• IUPAC传统名: 4-[4-(trifluoromethyl)phenyl]oxane-2,6-dione
• 别名: 4-[4-(trifluoromethyl)phenyl]dihydro-2H-pyran-2,6(3H)-dione

登记号

• MDL号: MFCD01570714
• PubChem SID: 162082667
• PubChem CID: 2780836

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4789293
• LogD (pH = 7.4): 2.4789293
• Log P: 2.4789293
• 摩尔折射率: 55.5499 cm^3
• 极化性: 20.94084 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true