2-(4-methylphenoxymethyl)furan-3-carboxylic acid

• ChemBase编号: 310786
• 分子式: C13H12O4
• 平均质量: 232.23198
• 单一同位素质量: 232.07355886
• SMILES: c1(c(occ1)COc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)O
• InChI: InChI=1S/C13H12O4/c1-9-2-4-10(5-3-9)17-8-12-11(13(14)15)6-7-16-12/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: YUKSPCVAXVOFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxymethyl)furan-3-carboxylic acid
• IUPAC传统名: 2-(4-methylphenoxymethyl)furan-3-carboxylic acid
• 别名: 2-[(4-methylphenoxy)methyl]-3-furoic acid

登记号

• CAS号: 331670-04-3
• MDL号: MFCD00442870

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5147424
• LogD (pH = 7.4): -0.21627766
• Log P: 2.7712986
• 摩尔折射率: 61.8221 cm^3
• 极化性: 23.424257 Å^3
• 极化表面积: 59.67 Å^2