3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one

• ChemBase编号: 799556
• 分子式: C11H9F3O2
• 平均质量: 230.1831696
• 单一同位素质量: 230.05546419
• SMILES: C1(=O)CC(C1)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C1CC(C1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)7-2-1-3-9(4-7)16-10-5-8(15)6-10/h1-4,10H,5-6H2
• InChIKey: HTPRVWRCULMTMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 17.336311
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7361534
• LogD (pH = 7.4): 2.7361534
• Log P: 2.7361534
• 摩尔折射率: 50.6405 cm^3
• 极化性: 18.937845 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%