2-({2-[(4-chlorophenyl)methylidene]hydrazin-1-ylidene}methyl)phenol

• ChemBase编号: 84061
• 分子式: C14H11ClN2O
• 平均质量: 258.70294
• 单一同位素质量: 258.05599066
• SMILES: N(=C\c1c(cccc1)O)/N=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=N/N=C/c1ccccc1O
• InChI: InChI=1S/C14H11ClN2O/c15-13-7-5-11(6-8-13)9-16-17-10-12-3-1-2-4-14(12)18/h1-10,18H
• InChIKey: WXMYWHXZNBHAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(4-chlorophenyl)methylidene]hydrazin-1-ylidene}methyl)phenol
• IUPAC传统名: 2-({2-[(4-chlorophenyl)methylidene]hydrazin-1-ylidene}methyl)phenol
• 别名: 2-hydroxybenzaldehyde N-[(4-chlorophenyl)methylene]hydrazone

登记号

• MDL号: MFCD01327592
• PubChem SID: 162071177
• PubChem CID: 9582317

理论计算性质

• Acid pKa: 8.673625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7404485
• LogD (pH = 7.4): 3.7183566
• Log P: 3.7407377
• 摩尔折射率: 74.5839 cm^3
• 极化性: 27.501923 Å^3
• 极化表面积: 44.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true