4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione

• ChemBase编号: 97576
• 分子式: C12H9F5O3
• 平均质量: 296.190076
• 单一同位素质量: 296.04718525
• SMILES: O(c1ccc(cc1)C(=O)CC(=O)C(C(F)(F)F)(F)F)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C12H9F5O3/c1-20-8-4-2-7(3-5-8)9(18)6-10(19)11(13,14)12(15,16)17/h2-5H,6H2,1H3
• InChIKey: LMNNOPVEPSVSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione
• IUPAC传统名: 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione
• 别名: 4,4,5,5,5-Pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione

登记号

• MDL号: MFCD03420610
• PubChem SID: 162084175
• PubChem CID: 2782556

理论计算性质

• Acid pKa: 7.6978645
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4253042
• LogD (pH = 7.4): 3.2510417
• Log P: 3.4280474
• 摩尔折射率: 58.4974 cm^3
• 极化性: 21.473341 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant