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

• ChemBase编号: 230151
• 分子式: C16H8F4O4
• 平均质量: 340.2259328
• 单一同位素质量: 340.03587162
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1c(F)cccc1)C(F)(F)F
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1F)C(F)(F)F
• InChI: InChI=1S/C16H8F4O4/c17-10-3-1-2-4-11(10)23-14-13(22)9-6-5-8(21)7-12(9)24-15(14)16(18,19)20/h1-7,21H
• InChIKey: BHKGZFCTXDOADQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02115865
• PubChem SID: 164286061
• PubChem CID: 5408596

理论计算性质

• Acid pKa: 6.2853775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8005946
• LogD (pH = 7.4): 2.7580073
• Log P: 3.8660064
• 摩尔折射率: 76.2333 cm^3
• 极化性: 27.535221 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%