4-methyl-7-[(trimethylsilyl)oxy]-2H-chromen-2-one

• ChemBase编号: 174408
• 分子式: C13H16O3Si
• 平均质量: 248.34984
• 单一同位素质量: 248.0868709
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)C)O[Si](C)(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)O[Si](C)(C)C
• InChI: InChI=1S/C13H16O3Si/c1-9-7-13(14)15-12-8-10(5-6-11(9)12)16-17(2,3)4/h5-8H,1-4H3
• InChIKey: QHQOZLBDGGWMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[(trimethylsilyl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[(trimethylsilyl)oxy]chromen-2-one
• 别名: 4-Methyl-7-trimethylsilanyloxy-chromen-2-one; 4-Methyl-7-trimethylsilyloxycoumarin

登记号

• CAS号: 67909-31-3
• PubChem SID: 164230318
• PubChem CID: 11253683

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0445
• LogD (pH = 7.4): 3.0445
• Log P: 3.0445
• 摩尔折射率: 63.9374 cm^3
• 极化性: 26.67464 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethyl Acetate; Methanol
• 外观: Pale-Yellow solid
• 熔点: 182-184°C