5-methoxybenzene-1,3-dicarboxylic acid

• ChemBase编号: 89309
• 分子式: C9H8O5
• 平均质量: 196.15682
• 单一同位素质量: 196.03717336
• SMILES: O=C(c1cc(cc(c1)OC)C(=O)O)O
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: POSMIIJADZKUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxybenzene-1,3-dicarboxylic acid
• IUPAC传统名: 5-methoxybenzene-1,3-dicarboxylic acid
• 别名: 5-甲氧基间苯二甲酸; 5-Methoxybenzene-1,3-dicarboxylic acid; 5-Methoxyisophthalic acid; 5-Methoxyisophthalic acid; 5-Methoxy-1,3-benzenedicarboxylic Acid; NSC 302547

登记号

• CAS号: 46331-50-4
• MDL号: MFCD00272364
• PubChem SID: 24877571; 162076190
• PubChem CID: 327428

理论计算性质

• Acid pKa: 3.3124392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4162421
• LogD (pH = 7.4): -5.4004
• Log P: 1.1307404
• 摩尔折射率: 47.0336 cm^3
• 极化性: 17.641834 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 275-280 °C(lit.); 275-280°C°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• 线性分子式: CH3OC6H3(CO2H)2

详细说明

Sigma Aldrich - 528242

包装
1, 5 g in glass bottle

Toronto Research Chemicals - I821955

5-Methoxyisophthalic Acid is a humic acid degradation product found in soil. 5-Methoxyisophthalic Acid is also used in the synthesis of mesophases formed by several homologs of achiral seven-ring bent-core compounds.

参考文献

• Spiteller, M.: Zeitsch. Pfanzen. Boden., 144, 472 (1981)
• Radhika, S. et al.: Ferroelectrics, 364, 20 (1981)