4,4,5,5,6,6,7,7,7-nonafluoro-1-(4-methoxyphenyl)heptane-1,3-dione

• ChemBase编号: 97553
• 分子式: C14H9F9O3
• 平均质量: 396.2050888
• 单一同位素质量: 396.04079813
• SMILES: O(c1ccc(cc1)C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H9F9O3/c1-26-8-4-2-7(3-5-8)9(24)6-10(25)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-5H,6H2,1H3
• InChIKey: CNMHDPPHCIQDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,7-nonafluoro-1-(4-methoxyphenyl)heptane-1,3-dione
• IUPAC传统名: 4,4,5,5,6,6,7,7,7-nonafluoro-1-(4-methoxyphenyl)heptane-1,3-dione
• 别名: 1-(4-Methoxyphenyl)-2H,2H-perfluoroheptane-1,3-dione

登记号

• MDL号: MFCD04039269
• PubChem SID: 162084160
• PubChem CID: 2782541

理论计算性质

• Acid pKa: 5.101463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.285549
• LogD (pH = 7.4): 2.5817513
• Log P: 4.829333
• 摩尔折射率: 67.8334 cm^3
• 极化性: 24.977062 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant