5,6,6,6-tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione

• ChemBase编号: 99013
• 分子式: C9H5F11O3
• 平均质量: 370.1166352
• 单一同位素质量: 370.00630444
• SMILES: O=C(CC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)C
• Canonical SMILES: CC(=O)CC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H5F11O3/c1-3(21)2-4(22)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H2,1H3
• InChIKey: WKZWQTGKGJHUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,6,6-tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione
• IUPAC传统名: 5,6,6,6-tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione
• 别名: 5,6,6,6-Tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione

登记号

• MDL号: MFCD00153137
• PubChem SID: 162085315
• PubChem CID: 2776678

理论计算性质

• Acid pKa: 1.5523329
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4326812
• LogD (pH = 7.4): 1.364609
• Log P: 4.5477786
• 摩尔折射率: 48.5835 cm^3
• 极化性: 18.178312 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