5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid

• ChemBase编号: 238998
• 分子式: C12H11F3O3
• 平均质量: 260.2091496
• 单一同位素质量: 260.06602887
• SMILES: C(c1c(C2OC(C(=O)O)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1CCC(O1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H11F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-4,9-10H,5-6H2,(H,16,17)
• InChIKey: KNYUVAOBLKKMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid
• IUPAC传统名: 5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid
• 别名: 5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylic acid

登记号

• MDL号: MFCD22392030
• PubChem SID: 164294908
• PubChem CID: 71756298

理论计算性质

• Acid pKa: 3.6110682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9976956
• LogD (pH = 7.4): -0.45676988
• Log P: 2.8823752
• 摩尔折射率: 56.6399 cm^3
• 极化性: 21.302143 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.493

产品相关信息

• 纯度: 95%