3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one

• ChemBase编号: 276513
• 分子式: C11H9F3O
• 平均质量: 214.1837696
• 单一同位素质量: 214.06054957
• SMILES: C(c1ccc(C2CC(=O)C2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C1CC(=O)C1)(F)F
• InChI: InChI=1S/C11H9F3O/c12-11(13,14)9-3-1-7(2-4-9)8-5-10(15)6-8/h1-4,8H,5-6H2
• InChIKey: HPWSYVDXXWRSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
• IUPAC传统名: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
• 别名: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one

登记号

• MDL号: MFCD18074125
• PubChem SID: 164332423
• PubChem CID: 58227822

理论计算性质

• Acid pKa: 19.469841
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8977284
• LogD (pH = 7.4): 2.8977284
• Log P: 2.8977284
• 摩尔折射率: 49.6627 cm^3
• 极化性: 18.170633 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

分子性质

理化性质

• 疏水性(logP): 2.188

产品相关信息

• 纯度: 95%