4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}phenol

• ChemBase编号: 84560
• 分子式: C11H9ClN4O
• 平均质量: 248.66836
• 单一同位素质量: 248.04648861
• SMILES: n1c(ccc(n1)Cl)N/N=C/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=N/Nc1ccc(nn1)Cl
• InChI: InChI=1S/C11H9ClN4O/c12-10-5-6-11(16-14-10)15-13-7-8-1-3-9(17)4-2-8/h1-7,17H,(H,15,16)
• InChIKey: KTWNFYNMABEGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}phenol
• IUPAC传统名: 4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}phenol
• 别名: 4-hydroxybenzaldehyde 1-(6-chloropyridazin-3-yl)hydrazone

登记号

• MDL号: MFCD00102732
• PubChem SID: 162071676
• PubChem CID: 5709595

理论计算性质

• Acid pKa: 9.115531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7105467
• LogD (pH = 7.4): 2.7080014
• Log P: 2.7182844
• 摩尔折射率: 70.2466 cm^3
• 极化性: 24.409208 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true