3-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylic acid

• ChemBase编号: 272634
• 分子式: C12H11F3O3
• 平均质量: 260.2091496
• 单一同位素质量: 260.06602887
• SMILES: C(Oc1ccc(C2CC(C(=O)O)C2)cc1)(F)(F)F
• Canonical SMILES: OC(=O)C1CC(C1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H11F3O3/c13-12(14,15)18-10-3-1-7(2-4-10)8-5-9(6-8)11(16)17/h1-4,8-9H,5-6H2,(H,16,17)
• InChIKey: YSDJBFXAKZTWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
• IUPAC传统名: 3-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
• 别名: 3-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylic acid

登记号

• MDL号: MFCD17434917
• PubChem SID: 164328544
• PubChem CID: 50990533

理论计算性质

• Acid pKa: 3.9747012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3191683
• LogD (pH = 7.4): 0.6795533
• Log P: 3.852954
• 摩尔折射率: 52.3578 cm^3
• 极化性: 21.308094 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.155

产品相关信息

• 纯度: 95%