1-(4-methoxyphenyl)(2H6)propan-2-ol

• ChemBase编号: 173981
• 分子式: C10H14O2
• 平均质量: 166.21696
• 单一同位素质量: 166.09937969
• SMILES: c1c(ccc(c1)CC(O)C)OC
• Canonical SMILES: COc1ccc(cc1)CC(O)C
• InChI: InChI=1S/C10H14O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8,11H,7H2,1-2H3
• InChIKey: TXIWFQCAXKAOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)(^2H₆)propan-2-ol
• IUPAC传统名: 1-(4-methoxyphenyl)(^2H₆)propan-2-ol
• 别名: p-Methoxy-α-methyl-phenethyl Alcohol-d6; 1-(4-Methoxyphenyl)-2-propanol-d6; 1-(p-Methoxyphenyl)-2-propanol-d6; 2-Hydroxy-1-(4-methoxyphenyl)propane-d6; 2'-Hydroxy-p-propylanisole-d6; 4-Methoxy-α-methyl-benzeneethanol-d6

登记号

• PubChem SID: 164229891
• PubChem CID: 71750462

理论计算性质

• Acid pKa: 15.579618
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.753461
• LogD (pH = 7.4): 1.753461
• Log P: 1.753461
• 摩尔折射率: 48.5109 cm^3
• 极化性: 18.988773 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Colorless Liquid