2,4,6-trihydroxybenzaldehyde

• ChemBase编号: 146779
• 分子式: C7H6O4
• 平均质量: 154.12014
• 单一同位素质量: 154.02660867
• SMILES: c1c(cc(c(c1O)C=O)O)O
• Canonical SMILES: O=Cc1c(O)cc(cc1O)O
• InChI: InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
• InChIKey: BTQAJGSMXCDDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trihydroxybenzaldehyde
• IUPAC传统名: 2,4,6-trihydroxybenzaldehyde
• 别名: 间苯三酚甲醛; 2,4,6-三羟基苯甲醛; Formylphloroglucinol; NSC 38610; Phloroglucinaldehyde; Phloroglucinolcarboxaldehyde; 2,4,6-Trihydroxybenzaldehyde; 2,4,6-Trihydroxybenzaldehyde

登记号

• CAS号: 487-70-7
• EC号: 207-663-7
• MDL号: MFCD00003329
• Beilstein号: 2254429
• PubChem SID: 162240971; 24900385; 24887445
• PubChem CID: 68099

理论计算性质

• Acid pKa: 7.4808583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0705683
• LogD (pH = 7.4): 1.8099935
• Log P: 2.0750523
• 摩尔折射率: 38.5847 cm^3
• 极化性: 14.129611 Å^3
• 极化表面积: 77.76 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

• 熔点: 195 °C (dec.)(lit.); ca 195°C dec.

安全信息

• 保存注意事项: Air Sensitive
• RTECS编号: CU8440000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H303
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥85% (dry substance, T); ≥97%; 95%
• 级别: technical
• 杂质: ~10% free acid; <10% water
• 线性分子式: (HO)3C6H2CHO

详细说明

Sigma Aldrich - T65404

包装
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• 2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation1
• Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition2
• α-Nucleophiles for hydrolysis of organophosphorus nerve agents3
• Xanthine oxidase inhibitors4
• Non-complexes Schiff base hydrazones5
• Methylated (±)-epigallocatechin gallate library for anticancer activity studies6

Sigma Aldrich - 79340

Application
Reactant involved in the synthesis of biologically active molecules including:
• 2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation1
• Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition2
• α-Nucleophiles for hydrolysis of organophosphorus nerve agents3
• Xanthine oxidase inhibitors4
• Non-complexes Schiff base hydrazones5
• Methylated (±)-epigallocatechin gallate library for anticancer activity studies6