methyl 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 59584
• 分子式: C14H13ClO5
• 平均质量: 296.70302
• 单一同位素质量: 296.0451512
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C14H13ClO5/c1-7-8-4-10(15)12(18-2)6-11(8)20-14(17)9(7)5-13(16)19-3/h4,6H,5H2,1-3H3
• InChIKey: NEUARLGDLFWOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetate
• 别名: methyl 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate; Methyl (6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• MDL号: MFCD08741889
• PubChem SID: 162064347
• PubChem CID: 16394924

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.194899
• LogD (pH = 7.4): 2.194899
• Log P: 2.194899
• 摩尔折射率: 72.4912 cm^3
• 极化性: 28.325724 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false