1-(undecafluorocyclohexyl)ethan-1-one

• ChemBase编号: 97562
• 分子式: C8H3F11O
• 平均质量: 324.0912552
• 单一同位素质量: 324.00082514
• SMILES: O=C(C1(F)C(F)(F)C(F)(F)C(F)(C(C1(F)F)(F)F)F)C
• Canonical SMILES: CC(=O)C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F11O/c1-2(20)3(9)4(10,11)6(14,15)8(18,19)7(16,17)5(3,12)13/h1H3
• InChIKey: LZQJWAHHOLBOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(undecafluorocyclohexyl)ethan-1-one
• IUPAC传统名: 1-(undecafluorocyclohexyl)ethanone
• 别名: Methyl perflurocyclohexyl ketone

登记号

• MDL号: MFCD00153217
• PubChem SID: 162084165
• PubChem CID: 2782548

理论计算性质

• Acid pKa: 15.528352
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7997265
• LogD (pH = 7.4): 3.7997265
• Log P: 3.7997265
• 摩尔折射率: 37.2859 cm^3
• 极化性: 14.80638 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant