1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one

• ChemBase编号: 180259
• 分子式: C10H11FO2
• 平均质量: 182.1915432
• 单一同位素质量: 182.07430781
• SMILES: c1(C(=O)C(C)C)c(cc(cc1)O)F
• Canonical SMILES: Oc1ccc(c(c1)F)C(=O)C(C)C
• InChI: InChI=1S/C10H11FO2/c1-6(2)10(13)8-4-3-7(12)5-9(8)11/h3-6,12H,1-2H3
• InChIKey: OXTNGONZGVZSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one
• IUPAC传统名: 1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one
• 别名: 1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one

登记号

• PubChem SID: 164236169
• PubChem CID: 53406159

理论计算性质

• Acid pKa: 6.9593773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5988364
• LogD (pH = 7.4): 2.0471144
• Log P: 2.613552
• 摩尔折射率: 47.8595 cm^3
• 极化性: 18.03999 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true