4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(4-methoxyphenyl)nonane-1,3-dione

• ChemBase编号: 97551
• 分子式: C16H9F13O3
• 平均质量: 496.2201016
• 单一同位素质量: 496.03441101
• SMILES: FC(C(C(C(C(C(C(=O)CC(=O)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H9F13O3/c1-32-8-4-2-7(3-5-8)9(30)6-10(31)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5H,6H2,1H3
• InChIKey: FVKNTTWKCCFHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(4-methoxyphenyl)nonane-1,3-dione
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(4-methoxyphenyl)nonane-1,3-dione
• 别名: 1-(4-Methoxyphenyl)-2H,2H-perfluorononane-1,3-dione

登记号

• MDL号: MFCD04039267
• PubChem SID: 162084158
• PubChem CID: 2782544

理论计算性质

• Acid pKa: 5.101551
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6868973
• LogD (pH = 7.4): 3.983114
• Log P: 6.2306185
• 摩尔折射率: 77.1694 cm^3
• 极化性: 28.610588 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant