7-(acetyloxy)-4-methyl-2-oxo-2H-chromen-6-yl acetate

• ChemBase编号: 57376
• 分子式: C14H12O6
• 平均质量: 276.24148
• 单一同位素质量: 276.0633881
• SMILES: c1(c(cc2c(c1)c(cc(=O)o2)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc2oc(=O)cc(c2cc1OC(=O)C)C
• InChI: InChI=1S/C14H12O6/c1-7-4-14(17)20-11-6-13(19-9(3)16)12(5-10(7)11)18-8(2)15/h4-6H,1-3H3
• InChIKey: JMRACYBIVVGICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-4-methyl-2-oxo-2H-chromen-6-yl acetate; 6-(acetyloxy)-4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC传统名: 7-(acetyloxy)-4-methyl-2-oxochromen-6-yl acetate; 6-(acetyloxy)-4-methyl-2-oxochromen-7-yl acetate
• 别名: 6,7-二乙酰氧基-4-甲基香豆素; 6,7-Diacetoxy-4-methylcoumarin; 4-Methyl-2-oxo-2H-chromene-6,7-diyl diacetate

登记号

• CAS号: 55939-28-1
• MDL号: MFCD00012339
• Beilstein号: 278386
• PubChem SID: 24858985; 162062139
• PubChem CID: 148769

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2972761
• LogD (pH = 7.4): 1.2972761
• Log P: 1.2972761
• 摩尔折射率: 68.0954 cm^3
• 极化性: 26.48509 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble; methanol: soluble
• 荧光: λex 397 nm; λem 448 nm in 0.1 M Tris pH 9.0

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (TLC); 97%
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C14H12O6

详细说明

Sigma Aldrich - 31495

Application
suitable as pH-indicator