methyl 5-[3-(trifluoromethyl)phenyl]oxolane-2-carboxylate

• ChemBase编号: 239004
• 分子式: C13H13F3O3
• 平均质量: 274.2357296
• 单一同位素质量: 274.08167894
• SMILES: C(c1cc(C2OC(C(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)C1CCC(O1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3O3/c1-18-12(17)11-6-5-10(19-11)8-3-2-4-9(7-8)13(14,15)16/h2-4,7,10-11H,5-6H2,1H3
• InChIKey: PSXDPXSULGVRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(trifluoromethyl)phenyl]oxolane-2-carboxylate
• IUPAC传统名: methyl 5-[3-(trifluoromethyl)phenyl]oxolane-2-carboxylate
• 别名: methyl 5-[3-(trifluoromethyl)phenyl]oxolane-2-carboxylate

登记号

• MDL号: MFCD22392035
• PubChem SID: 164294914
• PubChem CID: 71756303

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0282693
• LogD (pH = 7.4): 3.0282693
• Log P: 3.0282693
• 摩尔折射率: 61.409 cm^3
• 极化性: 23.32509 Å^3
• 极化表面积: 35.53 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): 2.85

产品相关信息

• 纯度: 95%