2,4-dihydroxybenzaldehyde

• ChemBase编号: 75689
• 分子式: C7H6O3
• 平均质量: 138.12074
• 单一同位素质量: 138.03169405
• SMILES: O=Cc1c(cc(cc1)O)O
• Canonical SMILES: O=Cc1ccc(cc1O)O
• InChI: InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
• InChIKey: IUNJCFABHJZSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dihydroxybenzaldehyde
• IUPAC传统名: 2,4-dihydroxybenzaldehyde
• 别名: 雷琐醛; 2,4-二羟基苯甲醛; β-Resorcylaldehyde; 2,4-Dihydroxybenzaldehyde; 2,4-Dihydroxybenzenecarbonal; 2,4-Dihydroxybezaldehyde; 2,4-Dihydroxysalicylaldehyde; 4-Formylresorcinol; 4-Hydroxysalicylaldehyde; 6-Formylresorcinol; NC 012; NSC 8690; β-Resorcaldehyde; β-Resorcinaldehyde; β-Resorcylic Aldehyde; 2,4-Dihydroxybenzaldehyde; beta-Resorcylaldehyde

登记号

• CAS号: 95-01-2
• EC号: 202-383-1
• MDL号: MFCD00011686
• Beilstein号: 878548
• 默克索引号: 148156
• PubChem SID: 24863366; 162040607; 24850248
• PubChem CID: 7213

理论计算性质

• Acid pKa: 7.390556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7231028
• LogD (pH = 7.4): 1.4218413
• Log P: 1.7286175
• 摩尔折射率: 36.6038 cm^3
• 极化性: 13.464043 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate
• 外观: Pale Orange Solid
• 熔点: 134-137 °C; 134-138°C; 135-137 °C(lit.); 135-137°C; 136-138°C
• 沸点: 220°C/22mm; 220-228 °C/22 mmHg(lit.); 220-228°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Air Sensitive; Irritant
• RTECS编号: VH3600000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%
• 级别: purum
• 线性分子式: (HO)2C6H3CHO
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 168637

包装
25, 100 g in poly bottle

Toronto Research Chemicals - D450995

A resorcinol (R144700) derivative with potent antioxidative and antibacterial activity.

参考文献

• Ahn, E. et al.: Han'guk Eungyong Sangmyong Hwahakhoeji, 50, 358 (2007)
• Friedman, M. et al.: J. Food. Prot., 66, 1811 (2007)