1-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxolan-2-yl)propan-1-one

• ChemBase编号: 94737
• 分子式: C14H12F6O3
• 平均质量: 342.2336992
• 单一同位素质量: 342.06906356
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C(=O)CCC1OCCO1)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCC1OCCO1
• InChI: InChI=1S/C14H12F6O3/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11(21)1-2-12-22-3-4-23-12/h5-7,12H,1-4H2
• InChIKey: ASJYCZCBBUTMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxolan-2-yl)propan-1-one
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxolan-2-yl)propan-1-one
• 别名: 3'5'-Bis(trifluoromethyl)-3-(1,3-dioxolan-2-yl)propiophenone 96%

登记号

• MDL号: MFCD06201172
• PubChem SID: 162081391
• PubChem CID: 2756742

理论计算性质

• Acid pKa: 13.602008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5168188
• LogD (pH = 7.4): 3.5168185
• Log P: 3.5168188
• 摩尔折射率: 68.2385 cm^3
• 极化性: 24.866297 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant