3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-one

• ChemBase编号: 99017
• 分子式: C8H3F13O
• 平均质量: 362.0880616
• 单一同位素质量: 361.99763158
• SMILES: FC(F)(C(F)(C(F)(F)C(=O)C)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F13O/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3
• InChIKey: IWJCXMJWFQQWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-one
• IUPAC传统名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-one
• 别名: 1H,1H,1H-Perfluorooctan-2-one

登记号

• MDL号: MFCD00401622
• PubChem SID: 162085319
• PubChem CID: 2776293

理论计算性质

• Acid pKa: 14.47327
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.7418222
• LogD (pH = 7.4): 4.741822
• Log P: 4.7418222
• 摩尔折射率: 40.545 cm^3
• 极化性: 15.707335 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 66°C/70mm

安全信息

• 保存注意事项: Irritant