(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl benzoate

• ChemBase编号: 84650
• 分子式: C12H8Cl2N2O3
• 平均质量: 299.10952
• 单一同位素质量: 297.99119749
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C12H8Cl2N2O3/c13-9-6-15-16(11(17)10(9)14)7-19-12(18)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: SYHURWPUFKPNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl benzoate
• IUPAC传统名: (4,5-dichloro-6-oxopyridazin-1-yl)methyl benzoate
• 别名: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl benzoate

登记号

• MDL号: MFCD00239020
• PubChem SID: 162071766
• PubChem CID: 2782332

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9075735
• LogD (pH = 7.4): 2.9075735
• Log P: 2.9075735
• 摩尔折射率: 71.364 cm^3
• 极化性: 26.924667 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true