2-(4-chlorophenyl)-2-oxoethyl 1-hydroxynaphthalene-2-carboxylate

• ChemBase编号: 84110
• 分子式: C19H13ClO4
• 平均质量: 340.75712
• 单一同位素质量: 340.05023658
• SMILES: O(C(=O)c1c(c2ccccc2cc1)O)CC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)COC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C19H13ClO4/c20-14-8-5-13(6-9-14)17(21)11-24-19(23)16-10-7-12-3-1-2-4-15(12)18(16)22/h1-10,22H,11H2
• InChIKey: DCOAKQMOVADYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-oxoethyl 1-hydroxynaphthalene-2-carboxylate
• IUPAC传统名: 2-(4-chlorophenyl)-2-oxoethyl 1-hydroxynaphthalene-2-carboxylate
• 别名: 2-(4-chlorophenyl)-2-oxoethyl 1-hydroxy-2-naphthoate

登记号

• MDL号: MFCD00207011
• PubChem SID: 162071226
• PubChem CID: 598477

理论计算性质

• Acid pKa: 9.327348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.148837
• LogD (pH = 7.4): 5.14384
• Log P: 5.1489015
• 摩尔折射率: 91.2209 cm^3
• 极化性: 36.2107 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false