4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-2-one

• ChemBase编号: 6503
• 分子式: C7H5F9O
• 平均质量: 276.0996288
• 单一同位素质量: 276.01966876
• SMILES: O=C(CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F)C
• Canonical SMILES: CC(=O)CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H5F9O/c1-3(17)2-4(8,6(11,12)13)5(9,10)7(14,15)16/h2H2,1H3
• InChIKey: OFLVBGFDFOVPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-2-one
• IUPAC传统名: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-2-one
• 别名: 1,1,1,2,2,3-Hexafluoro-3-trifluoromethyl-5-hexanone; 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hexan-2-one

登记号

• MDL号: MFCD00155860
• PubChem SID: 160969810
• PubChem CID: 2775053

理论计算性质

• Acid pKa: 5.5675616
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7431889
• LogD (pH = 7.4): 1.191635
• Log P: 3.0115073
• 摩尔折射率: 36.0323 cm^3
• 极化性: 13.504413 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%