2,5-dihydroxybenzaldehyde

• ChemBase编号: 78439
• 分子式: C7H6O3
• 平均质量: 138.12074
• 单一同位素质量: 138.03169405
• SMILES: O=Cc1c(ccc(c1)O)O
• Canonical SMILES: O=Cc1cc(O)ccc1O
• InChI: InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
• InChIKey: CLFRCXCBWIQVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dihydroxybenzaldehyde
• IUPAC传统名: 2,5-dihydroxybenzaldehyde
• 别名: 龙胆醛; 2,5-二羟基苯甲醛; 2,5-DIHYDROXYBENZALDEHYDE; 2,5-Dihydroxybenzaldehyde; 5-Hydroxysalicylaldehyde; Formylhydroquinone; NSC 72387; Gentisaldehyde; 2-Formylhydroquinone; 2-Formylbenzene-1,4-diol; 2,5-Dihydroxybenzaldehyde 98%

登记号

• CAS号: 1194-98-5
• EC号: 214-789-6
• MDL号: MFCD00003333
• Beilstein号: 1363961
• PubChem SID: 162043206; 24893347
• PubChem CID: 70949

理论计算性质

• Acid pKa: 8.762912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.728382
• LogD (pH = 7.4): 1.7102981
• Log P: 1.7286175
• 摩尔折射率: 36.6038 cm^3
• 极化性: 13.463776 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; Methanol
• 外观: Brownish Green Solid; Powder
• 熔点: 93-95°C; 97-101°C; 97-103°C; 97-99 °C(lit.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• 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; 36/37/38-43
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 98%; 98+%
• 线性分子式: (HO)2C6H3CHO

详细说明

MP Biomedicals - 05213026

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D108200

包装
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D108200.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Has been converted conveniently in 4 steps to 4,7-dibenzyloxyindole via the Nenitzescu indole synthesis (Henry reaction with Nitromethane, A11806). The product is a precursor of pyrroloquinoline alkaloids: Synlett, 755 (1993).