ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate

• ChemBase编号: 43200
• 分子式: C13H13NO7
• 平均质量: 295.24482
• 单一同位素质量: 295.06920176
• SMILES: c1(cc(cc(c1O)C(=O)CC(=O)C(=O)OCC)C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1cc(C)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C13H13NO7/c1-3-21-13(18)11(16)6-10(15)8-4-7(2)5-9(12(8)17)14(19)20/h4-5,17H,3,6H2,1-2H3
• InChIKey: CTRVSQSUFVRCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate
• IUPAC传统名: ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate
• 别名: Ethyl 2,4-dioxo-4-(2-hydroxy-5-methyl-3-nitrophenyl)butanoate; Ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate

登记号

• CAS号: 859843-60-0
• MDL号: MFCD08443987
• PubChem SID: 162047963
• PubChem CID: 11197184

理论计算性质

• Acid pKa: 7.4535775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2434535
• LogD (pH = 7.4): 2.9722128
• Log P: 3.248217
• 摩尔折射率: 72.0154 cm^3
• 极化性: 26.716436 Å^3
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116 - 118 °C; 116-118°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%