(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-chloro-6-fluorobenzoate

• ChemBase编号: 96179
• 分子式: C12H6Cl3FN2O3
• 平均质量: 351.5450432
• 单一同位素质量: 349.94280332
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1c(cccc1F)Cl
• Canonical SMILES: O=C(c1c(F)cccc1Cl)OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C12H6Cl3FN2O3/c13-6-2-1-3-8(16)9(6)12(20)21-5-18-11(19)10(15)7(14)4-17-18/h1-4H,5H2
• InChIKey: QBKMSKROGZTBDH-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 2-chloro-6-fluorobenzoate
• IUPAC传统名: (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chloro-6-fluorobenzoate
• 别名: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-chloro-6-fluorobenzoate

登记号

• MDL号: MFCD00277724
• PubChem SID: 162082828
• PubChem CID: 2781089

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.65432
• LogD (pH = 7.4): 3.65432
• Log P: 3.65432
• 摩尔折射率: 76.3852 cm^3
• 极化性: 28.739435 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