3,4-dihydroxybenzaldehyde

• ChemBase编号: 69100
• 分子式: C7H6O3
• 平均质量: 138.12074
• 单一同位素质量: 138.03169405
• SMILES: C(=O)c1cc(c(cc1)O)O
• Canonical SMILES: O=Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
• InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dihydroxybenzaldehyde
• IUPAC传统名: 3,4-dihydroxybenzaldehyde
• 别名: 原儿茶醛; 3,4-二羟基苯甲醛; 1,2-Dihydroxy-4-formylbenzene; 3,4-Dihydroxybenzenecarbonal; 4-Formyl-1,2-benzenediol; 4-Formyl-1,2-dihydroxybenzene; NC 033; NSC 22961; 3,4-Dihydroxybenzaldehyde; Protocatechualdehyde; Rancinamycin IV; 3,4-Dihydroxybenzyl aldehyde; Protocatechuic aldehyde; 4-Formylcatechol; 4-Formylbenzene-1,2-diol; 3,4-Dihydroxybenzaldehyde; 3,4-Dihydroxybenzaldehyde; PROTOCATECHUALDEHYDE; 3,4-Dihydroxy benzaldehyde

登记号

• CAS号: 139-85-5
• EC号: 205-377-7
• MDL号: MFCD00003370
• Beilstein号: 774381
• 默克索引号: 147893
• PubChem SID: 24866106; 24893348; 24863372; 162034829
• PubChem CID: 8768
• CHEMBL: 222021
• 维基百科标题: Protocatechuic_aldehyde
• Flavis Number: 5.142

理论计算性质

• Acid pKa: 7.4598083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0739142
• LogD (pH = 7.4): 0.8092091
• Log P: 1.0786176
• 摩尔折射率: 36.6038 cm^3
• 极化性: 13.463663 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: Methanol; Water
• 外观: Light Brown Solid; Powder
• 熔点: 150-155 °C; 150-157 °C(lit.); 152-157°C; 153-155°C; 154-156°C
• 感官: medicinal

安全信息

• 保存条件: -20°C Freezer; 2-8°C
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive
• RTECS编号: UL0380000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• 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: ≥97%; ≥97.0% (HPLC); 95+%; 97%; 98%
• 级别: purum; synthesis grade
• 线性分子式: (HO)2C6H3CHO
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02102756

Grey crystals

Sigma Aldrich - W510300

Features and Benefits
可令人晕厥、药用、干燥

Sigma Aldrich - 419370

包装
25 g in glass bottle

Sigma Aldrich - D108405

包装
25, 100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 37520

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 37520.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.