5-(hydroxymethyl)furan-2-carboxylic acid

• ChemBase编号: 12503
• 分子式: C6H6O4
• 平均质量: 142.10944
• 单一同位素质量: 142.02660867
• SMILES: c1cc(oc1CO)C(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
• InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)furan-2-carboxylic acid
• IUPAC传统名: 5-hydroxymethyl-2-furoic acid
• 别名: 5-Hydroxymethyl-furan-2-carboxylic acid; 5-(hydroxymethyl)-2-furoic acid; 5-(hydroxymethyl)furan-2-carboxylic acid; Sumikis' Acid; 5-(Hydroxymethyl)-2-furoic Acid; NSC 40739; 5-Hydroxymethyl-2-furancarboxylic Acid

登记号

• CAS号: 6338-41-6
• MDL号: MFCD03274472
• PubChem SID: 160975810
• PubChem CID: 80642

理论计算性质

• Acid pKa: 3.1124563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5153515
• LogD (pH = 7.4): -3.615892
• Log P: -0.15627328
• 摩尔折射率: 32.3985 cm^3
• 极化性: 12.157442 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 164 - 166°C; 247°C (dec.)
• 疏水性(logP): 0.023

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: IRRITANT; Light Sensitive, Very Hygroscopic
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%