1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl acetate

• ChemBase编号: 95102
• 分子式: C6H3F9O2
• 平均质量: 278.0724488
• 单一同位素质量: 277.99893332
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H3F9O2/c1-2(16)17-3(4(7,8)9,5(10,11)12)6(13,14)15/h1H3
• InChIKey: FGXMSHHEWAZQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl acetate
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl acetate
• 别名: Nonafluoro-tert-butyl acetate

登记号

• MDL号: MFCD00427760
• PubChem SID: 162081752
• PubChem CID: 23236325

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7713728
• LogD (pH = 7.4): 2.7713728
• Log P: 2.7713728
• 摩尔折射率: 33.3229 cm^3
• 极化性: 12.726196 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true