1-[4-methyl-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 100566
• 分子式: C10H9F3O
• 平均质量: 202.1730696
• 单一同位素质量: 202.06054957
• SMILES: O=C(c1cc(c(cc1)C)C(F)(F)F)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H9F3O/c1-6-3-4-8(7(2)14)5-9(6)10(11,12)13/h3-5H,1-2H3
• InChIKey: KXCYWGJWOOJKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
• 别名: 4'-Methyl-3'-(trifluoromethyl)acetophenone

登记号

• MDL号: MFCD08532499
• PubChem SID: 162086561
• PubChem CID: 19702321

理论计算性质

• Acid pKa: 16.125675
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9221632
• LogD (pH = 7.4): 2.9221632
• Log P: 2.9221632
• 摩尔折射率: 47.4757 cm^3
• 极化性: 16.973354 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true