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

• ChemBase编号: 230153
• 分子式: C16H8ClF3O4
• 平均质量: 356.6805296
• 单一同位素质量: 356.00632108
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1ccc(Cl)cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C16H8ClF3O4/c17-8-1-4-10(5-2-8)23-14-13(22)11-6-3-9(21)7-12(11)24-15(14)16(18,19)20/h1-7,21H
• InChIKey: XXHVBLOKVVBUIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00382307
• PubChem SID: 164286063
• PubChem CID: 5450718

理论计算性质

• Acid pKa: 6.285776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.261993
• LogD (pH = 7.4): 3.2196836
• Log P: 4.327349
• 摩尔折射率: 80.8217 cm^3
• 极化性: 29.65844 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%