7-hydroxy-8-methyl-3-(2-methylphenyl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 230169
• 分子式: C18H13F3O3
• 平均质量: 334.2892296
• 单一同位素质量: 334.08167894
• SMILES: c1(c(oc2c(c1=O)ccc(c2C)O)C(F)(F)F)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1c(=O)c2ccc(c(c2oc1C(F)(F)F)C)O
• InChI: InChI=1S/C18H13F3O3/c1-9-5-3-4-6-11(9)14-15(23)12-7-8-13(22)10(2)16(12)24-17(14)18(19,20)21/h3-8,22H,1-2H3
• InChIKey: QFAARRNOSOYPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-methyl-3-(2-methylphenyl)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-8-methyl-3-(2-methylphenyl)-2-(trifluoromethyl)chromen-4-one
• 别名: 7-Hydroxy-8-methyl-3-o-tolyl-2-trifluoromethyl-chromen-4-one

登记号

• MDL号: MFCD01995529
• PubChem SID: 164286079
• PubChem CID: 5322258

理论计算性质

• Acid pKa: 6.8749266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8433847
• LogD (pH = 7.4): 4.2320795
• Log P: 4.861207
• 摩尔折射率: 84.3241 cm^3
• 极化性: 30.491697 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%