4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 96566
• 分子式: C11H3Cl4F3N2O
• 平均质量: 377.9615296
• 单一同位素质量: 375.89515811
• SMILES: n1(c2c(cc(cc2Cl)C(F)(F)F)Cl)c(=O)c(c(cn1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1n1ncc(c(c1=O)Cl)Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C11H3Cl4F3N2O/c12-5-1-4(11(16,17)18)2-6(13)9(5)20-10(21)8(15)7(14)3-19-20/h1-3H
• InChIKey: YHUPDMNQDDZRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyridazin-3-one
• 别名: 4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyridazin-3(2H)-one

登记号

• MDL号: MFCD01313340
• PubChem SID: 162083215
• PubChem CID: 2781727

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.736171
• LogD (pH = 7.4): 4.736171
• Log P: 4.736171
• 摩尔折射率: 75.8011 cm^3
• 极化性: 27.821234 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true