2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzaldehyde

• ChemBase编号: 72228
• 分子式: C13H10N2O2
• 平均质量: 226.2307
• 单一同位素质量: 226.07422757
• SMILES: c1(c(ccc(/N=N/c2ccccc2)c1)O)C=O
• Canonical SMILES: O=Cc1cc(/N=N/c2ccccc2)ccc1O
• InChI: InChI=1S/C13H10N2O2/c16-9-10-8-12(6-7-13(10)17)15-14-11-4-2-1-3-5-11/h1-9,17H/b15-14+
• InChIKey: XPVBLJIHHYLHOE-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzaldehyde; 2-hydroxy-5-(2-phenyldiazen-1-yl)benzaldehyde
• IUPAC传统名: 2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzaldehyde; 2-hydroxy-5-(2-phenyldiazen-1-yl)benzaldehyde
• 别名: 2-Hydroxy-5-[(E)-phenyldiazenyl]benzaldehyde; 5-[(1E)-Phenyldiazenyl]salicylaldehyde; 2-Hydroxy-5-[(1E)-phenyldiazenyl]benzaldehyde

登记号

• CAS号: 151726-58-8
• MDL号: MFCD00445643
• PubChem SID: 162037331
• PubChem CID: 5367011

理论计算性质

• Acid pKa: 7.320746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4316115
• LogD (pH = 7.4): 4.099688
• Log P: 4.4380765
• 摩尔折射率: 68.9419 cm^3
• 极化性: 24.059996 Å^3
• 极化表面积: 62.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT