3-(4-methoxynaphthalen-1-yl)-1-(4-methylphenyl)propan-1-one

• ChemBase编号: 174297
• 分子式: C21H20O2
• 平均质量: 304.3823
• 单一同位素质量: 304.14632988
• SMILES: c1ccc2c(c1)c(ccc2OC)CCC(=O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H20O2/c1-15-7-9-17(10-8-15)20(22)13-11-16-12-14-21(23-2)19-6-4-3-5-18(16)19/h3-10,12,14H,11,13H2,1-2H3
• InChIKey: OAEYOACAIORYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxynaphthalen-1-yl)-1-(4-methylphenyl)propan-1-one
• IUPAC传统名: 3-(4-methoxynaphthalen-1-yl)-1-(4-methylphenyl)propan-1-one
• 别名: 1-(4-Methylphenyl)-3-(1-(4-methoxynaphthalenyl))-1-propanone

登记号

• PubChem SID: 164230207
• PubChem CID: 71750586

理论计算性质

• Acid pKa: 16.91496
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.155029
• LogD (pH = 7.4): 5.155029
• Log P: 5.155029
• 摩尔折射率: 93.7383 cm^3
• 极化性: 37.387623 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Brown Solid

详细说明

Toronto Research Chemicals - M326395

Side product in the preparation of 3-Hydroxy Benzopyrene (H829400).