4-ethylnaphthalene-1-carboxylic acid

• ChemBase编号: 168699
• 分子式: C13H12O2
• 平均质量: 200.23318
• 单一同位素质量: 200.08372962
• SMILES: c1ccc2c(c1)c(ccc2CC)C(=O)O
• Canonical SMILES: CCc1ccc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H12O2/c1-2-9-7-8-12(13(14)15)11-6-4-3-5-10(9)11/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: PLFCGQDMWZGHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethylnaphthalene-1-carboxylic acid
• IUPAC传统名: 4-ethylnaphthalene-1-carboxylic acid
• 别名: 4-Ethyl-1-naphthalenecarboxylic Acid; NSC 408421; 4-Ethyl-1-naphthoic Acid; 4-ethyl-1-Naphthalenecarboxylic acid

登记号

• CAS号: 91902-58-8
• PubChem SID: 162262831
• PubChem CID: 348912

理论计算性质

• Acid pKa: 3.8194623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8948952
• LogD (pH = 7.4): 0.32495907
• Log P: 3.5782955
• 摩尔折射率: 59.4066 cm^3
• 极化性: 23.798433 Å^3
• 极化表面积: 37.3 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; Dichloromethane; Dimethyl Sulfoxide
• 外观: Brown Solid

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - E925210

Used in the preparation of antimalarial compounds. It also shows some plant-growth activity.

参考文献

• Bachmann, W. et al.: J. Am. Chem. Soc. 72, 4911 (1950)
• Fujita, T. et al.: Agr. Biol. Chem. 25, 719 (1961)