1-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase编号: 83368
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: O1c2c(c(ccc2OCC1)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccc2c(c1O)OCCO2
• InChI: InChI=1S/C10H10O4/c1-6(11)7-2-3-8-10(9(7)12)14-5-4-13-8/h2-3,12H,4-5H2,1H3
• InChIKey: FLTQFDOLIDLFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC传统名: 1-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• 别名: 1-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

登记号

• MDL号: MFCD00099409
• PubChem SID: 162070486
• PubChem CID: 2780179

理论计算性质

• Acid pKa: 10.638229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3904574
• LogD (pH = 7.4): 1.3902118
• Log P: 1.3904605
• 摩尔折射率: 49.3991 cm^3
• 极化性: 19.027767 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true