3-(4-fluorophenyl)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 230161
• 分子式: C16H8F4O3
• 平均质量: 324.2265328
• 单一同位素质量: 324.040957
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)c1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C16H8F4O3/c17-9-3-1-8(2-4-9)13-14(22)11-6-5-10(21)7-12(11)23-15(13)16(18,19)20/h1-7,21H
• InChIKey: ANVUHQNOKVPVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(4-fluorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• 别名: 3-(4-Fluoro-phenyl)-7-hydroxy-2-trifluoromethyl-chromen-4-one

登记号

• MDL号: MFCD01995520
• PubChem SID: 164286071
• PubChem CID: 5400235

理论计算性质

• Acid pKa: 6.4325595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9294457
• LogD (pH = 7.4): 2.9925027
• Log P: 3.977066
• 摩尔折射率: 74.4581 cm^3
• 极化性: 26.827738 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%