methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

• ChemBase编号: 113073
• 分子式: C12H11NO5
• 平均质量: 249.21944
• 单一同位素质量: 249.06372246
• SMILES: C(=Cc1c([N+](=O)[O-])cccc1)(C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3
• InChIKey: APKKCRAKPMSAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate; methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
• IUPAC传统名: methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate; methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
• 别名: methyl 2-(2-nitrobenzylidene)acetoacetate; Methyl 2-(o-Nitrobenzylidene)acetoacetate; Methyl 2-(2'-Nitrobenzylidene)acetoacetate; 2-[(2-Nitrophenyl)methylene]-3-oxo-butanoic Acid Methyl Ester; 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester

登记号

• CAS号: 39562-27-1
• PubChem SID: 162097686
• PubChem CID: 787115

理论计算性质

• Acid pKa: 18.424026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3721664
• LogD (pH = 7.4): 2.3721664
• Log P: 2.3721664
• 摩尔折射率: 64.7791 cm^3
• 极化性: 23.981447 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DCM
• 外观: Light Yellow Oil

产品相关信息

• 纯度: >95%