2-chloro-4-(4-chloro-3-methylphenoxy)-6-methoxy-1,3,5-triazine

• ChemBase编号: 79001
• 分子式: C11H9Cl2N3O2
• 平均质量: 286.11406
• 单一同位素质量: 285.0071819
• SMILES: n1c(nc(nc1Oc1ccc(c(c1)C)Cl)OC)Cl
• Canonical SMILES: COc1nc(Oc2ccc(c(c2)C)Cl)nc(n1)Cl
• InChI: InChI=1S/C11H9Cl2N3O2/c1-6-5-7(3-4-8(6)12)18-11-15-9(13)14-10(16-11)17-2/h3-5H,1-2H3
• InChIKey: UEJMAJVXASFTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(4-chloro-3-methylphenoxy)-6-methoxy-1,3,5-triazine
• IUPAC传统名: 2-chloro-4-(4-chloro-3-methylphenoxy)-6-methoxy-1,3,5-triazine
• 别名: 2-chloro-4-(4-chloro-3-methylphenoxy)-6-methoxy-1,3,5-triazine

登记号

• MDL号: MFCD00117423
• PubChem SID: 162043764
• PubChem CID: 2774551

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5819364
• LogD (pH = 7.4): 4.5819364
• Log P: 4.5819364
• 摩尔折射率: 70.4622 cm^3
• 极化性: 26.27404 Å^3
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true