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

• ChemBase编号: 230168
• 分子式: C17H10ClF3O3
• 平均质量: 354.7077096
• 单一同位素质量: 354.02705652
• SMILES: c1(c(oc2c(c1=O)ccc(c2C)O)C(F)(F)F)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1c(=O)c2ccc(c(c2oc1C(F)(F)F)C)O
• InChI: InChI=1S/C17H10ClF3O3/c1-8-12(22)7-6-10-14(23)13(9-4-2-3-5-11(9)18)16(17(19,20)21)24-15(8)10/h2-7,22H,1H3
• InChIKey: CIFWZTYGXNJILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-7-hydroxy-8-methyl-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(2-chlorophenyl)-7-hydroxy-8-methyl-2-(trifluoromethyl)chromen-4-one
• 别名: 3-(2-Chloro-phenyl)-7-hydroxy-8-methyl-2-trifluoromethyl-chromen-4-one

登记号

• MDL号: MFCD02660122
• PubChem SID: 164286078
• PubChem CID: 5350979

理论计算性质

• Acid pKa: 6.872085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9338937
• LogD (pH = 7.4): 4.320578
• Log P: 4.95183
• 摩尔折射率: 84.0877 cm^3
• 极化性: 30.716135 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%