3,5-dihydroxybenzoic acid

• ChemBase编号: 78378
• 分子式: C7H6O4
• 平均质量: 154.12014
• 单一同位素质量: 154.02660867
• SMILES: Oc1cc(cc(c1)O)C(=O)O
• Canonical SMILES: Oc1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
• InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxybenzoic acid
• IUPAC传统名: 3,5-dihydroxybenzoic acid
• 别名: α-雷琐酸; 3,5-二羟基苯甲酸; alpha-Resorcylic acid; 5-Carboxyresorcinol; NSC 22948; DHBA; ALPHA-RESORCYLIC ACID; 3,5-Dihydroxybenzoic Acid; α-RESORCYLIC ACID; α-Resorcylic acid; 3,5-Dihydroxybenzoic acid; 3,5-Dihydroxybenzoic acid

登记号

• CAS号: 99-10-5
• EC号: 202-730-7
• MDL号: MFCD00002512
• Beilstein号: 2207864
• PubChem SID: 162043147; 24893352; 24863416
• PubChem CID: 7424
• CHEMBL: 95308
• Chemspider ID: 7146
• 维基百科标题: 3,5-Dihydroxybenzoic_acid

理论计算性质

• Acid pKa: 3.6141076
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.85811526
• LogD (pH = 7.4): -2.3198524
• Log P: 1.0236981
• 摩尔折射率: 37.276 cm^3
• 极化性: 13.965005 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: 236 - 238°C; 236-238 °C (dec.)(lit.); 236-238°C; 236-240 °C; ca 237°C dec.
• 闪点: 200 °C; 200°C; 392 °F
• 疏水性(logP): 0.992

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: VH3708000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• TSCA收录: 是
• 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: ≥97.0% (T); 95%; 97%; 98%
• 级别: purum
• 燃烧残渣: ≤1%
• 线性分子式: (HO)2C6H3CO2H
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05208021

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156509

Crystalline

Sigma Aldrich - D110000

包装
1 kg in poly bottle
100 g in poly bottle

Toronto Research Chemicals - D451700

3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.

参考文献

• Anderson, J., et al.: Proc. Nutr. Soc., 62, 135 (2003)
• Ross, A., et al.: J. Agric. Food Chem., 51, 4111 (2003)
• Landberg, R., et al.: J. Cereal. Sci., 48, 401 (2003)