2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase编号: 311895
• 分子式: C13H11ClO5
• 平均质量: 282.67644
• 单一同位素质量: 282.02950113
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C13H11ClO5/c1-6-7(2)13(17)19-10-4-11(18-5-12(15)16)9(14)3-8(6)10/h3-4H,5H2,1-2H3,(H,15,16)
• InChIKey: QJVOKUIIBFDAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC传统名: [(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]acetic acid
• 别名: [(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

登记号

• CAS号: 884497-67-0
• MDL号: MFCD05863717

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0716376
• LogD (pH = 7.4): -1.0734392
• Log P: 2.4026613
• 摩尔折射率: 67.5403 cm^3
• 极化性: 26.26306 Å^3
• 极化表面积: 72.83 Å^2