2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid

• ChemBase编号: 164107
• 分子式: C17H15ClO4
• 平均质量: 318.7516
• 单一同位素质量: 318.06588664
• SMILES: c1(cccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)O)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-8-6-11(7-9-14)15(19)12-4-3-5-13(18)10-12/h3-10H,1-2H3,(H,20,21)
• InChIKey: JIWVJAFWQBLUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
• IUPAC传统名: 2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
• 别名: 2-[4-(3-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid; LF 406; 3-Chloro Fenofibric Acid

登记号

• CAS号: 60012-96-6
• PubChem SID: 162258242
• PubChem CID: 3042583

理论计算性质

• Acid pKa: 3.0751967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9649066
• LogD (pH = 7.4): 0.89353067
• Log P: 4.3584857
• 摩尔折射率: 83.1933 cm^3
• 极化性: 32.415565 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 94-97°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C364680

An impurity of Fenofibric Acid (F248650).

参考文献

• Stillinger, F.H., et al.: Science, 267, 1935 (1995)