2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase编号: 311896
• 分子式: C13H11ClO5
• 平均质量: 282.67644
• 单一同位素质量: 282.02950113
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCC(=O)O)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)O
• InChI: InChI=1S/C13H11ClO5/c1-2-7-3-13(17)19-10-5-11(18-6-12(15)16)9(14)4-8(7)10/h3-5H,2,6H2,1H3,(H,15,16)
• InChIKey: LQKYZSYRLWUYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC传统名: [(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]acetic acid
• 别名: [(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

登记号

• CAS号: 690682-01-0
• MDL号: MFCD03713118

理论计算性质

• Log P: 2.4516797
• 摩尔折射率: 67.7842 cm^3
• 极化性: 26.26316 Å^3
• 极化表面积: 72.83 Å^2
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02172201
• LogD (pH = 7.4): -1.0243069