4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenol

• ChemBase编号: 84502
• 分子式: C13H10Cl2N2O
• 平均质量: 281.1373
• 单一同位素质量: 280.01701831
• SMILES: n1c(cc(cc1Cl)C/N=C/c1ccc(cc1)O)Cl
• Canonical SMILES: Oc1ccc(cc1)/C=N/Cc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C13H10Cl2N2O/c14-12-5-10(6-13(15)17-12)8-16-7-9-1-3-11(18)4-2-9/h1-7,18H,8H2
• InChIKey: LONNJLGACLZZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenol
• IUPAC传统名: 4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenol
• 别名: 4-({[(2,6-dichloro-4-pyridyl)methyl]imino}methyl)phenol

登记号

• MDL号: MFCD00179733
• PubChem SID: 162071618
• PubChem CID: 5709581

理论计算性质

• Acid pKa: 9.2262745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7135708
• LogD (pH = 7.4): 3.7665546
• Log P: 3.7737648
• 摩尔折射率: 75.7646 cm^3
• 极化性: 27.91046 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true