4-methylphenyl 2-(acetyloxy)benzoate

• ChemBase编号: 158986
• 分子式: C16H14O4
• 平均质量: 270.27996
• 单一同位素质量: 270.08920893
• SMILES: c1cccc(c1C(=O)Oc1ccc(cc1)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C16H14O4/c1-11-7-9-13(10-8-11)20-16(18)14-5-3-4-6-15(14)19-12(2)17/h3-10H,1-2H3
• InChIKey: OVCAYJKPOSDRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl 2-(acetyloxy)benzoate
• IUPAC传统名: 4-methylphenyl 2-(acetyloxy)benzoate
• 别名: 4-Methylphenyl 2-(Acetyloxy)benzoate; 2-(Acetyloxy)benzoic Acid 4-Methylphenyl Ester

登记号

• CAS号: 52602-10-5
• PubChem SID: 162253121
• PubChem CID: 71312764

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7553637
• LogD (pH = 7.4): 3.7553637
• Log P: 3.7553637
• 摩尔折射率: 74.0345 cm^3
• 极化性: 28.672342 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid