1-[3,4-bis(benzyloxy)phenyl]propan-1-one

• ChemBase编号: 166918
• 分子式: C23H22O3
• 平均质量: 346.41898
• 单一同位素质量: 346.15689456
• SMILES: c1(c(ccc(c1)C(=O)CC)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H22O3/c1-2-21(24)20-13-14-22(25-16-18-9-5-3-6-10-18)23(15-20)26-17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3
• InChIKey: AILHVGGPNJQTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,4-bis(benzyloxy)phenyl]propan-1-one
• IUPAC传统名: 1-[3,4-bis(benzyloxy)phenyl]propan-1-one
• 别名: 1-[3,4-Bis(phenylmethoxy)phenyl]-1-propanone; 3',4'-Bis(benzyloxy)propiophenone; 3',4'-Dibenzyloxy-1-phenylpropiophenone

登记号

• CAS号: 17269-65-7
• PubChem SID: 162261051
• PubChem CID: 4997169

理论计算性质

• Acid pKa: 16.721437
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3650327
• LogD (pH = 7.4): 5.3650327
• Log P: 5.3650327
• 摩尔折射率: 103.2393 cm^3
• 极化性: 40.14724 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Off-White Semi-Solid
• 熔点: 51-52°C