2,4-dihydroxy-5-methoxybenzaldehyde

• ChemBase编号: 136355
• 分子式: C8H8O4
• 平均质量: 168.14672
• 单一同位素质量: 168.04225874
• SMILES: COc1cc(c(cc1O)O)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1O)O
• InChI: InChI=1S/C8H8O4/c1-12-8-2-5(4-9)6(10)3-7(8)11/h2-4,10-11H,1H3
• InChIKey: ZFZAFNQYRZGWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dihydroxy-5-methoxybenzaldehyde
• IUPAC传统名: 2,4-dihydroxy-5-methoxybenzaldehyde
• 别名: 2,4-Dihydroxy-5-methoxybenzaldehyde; 2,4-dihydroxy-5-methoxybenzaldehyde

登记号

• CAS号: 51061-83-7
• MDL号: MFCD07626333
• PubChem SID: 162230625
• PubChem CID: 11194554

理论计算性质

• Acid pKa: 7.833453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5689509
• LogD (pH = 7.4): 1.4351356
• Log P: 1.5709462
• 摩尔折射率: 43.067 cm^3
• 极化性: 16.016508 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H8O4

详细说明

Sigma Aldrich - CBR00251

Other Notes
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