ethyl 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetate

• ChemBase编号: 168767
• 分子式: C15H12Cl2O4S
• 平均质量: 359.22438
• 单一同位素质量: 357.98333522
• SMILES: c1c(c(c(c(c1)OCC(=O)OCC)Cl)Cl)C(=O)c1sccc1
• Canonical SMILES: CCOC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
• InChI: InChI=1S/C15H12Cl2O4S/c1-2-20-12(18)8-21-10-6-5-9(13(16)14(10)17)15(19)11-4-3-7-22-11/h3-7H,2,8H2,1H3
• InChIKey: IUEWUYINGXDEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetate
• IUPAC传统名: ethyl 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetate
• 别名: 2-[2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy]acetic Acid Ethyl Ester; [2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy]acetic Acid Ethyl Ester; Ethyl-[4-(thienylketo)-2,3-dichloro-phenoxy]acetate

登记号

• CAS号: 66883-42-9
• PubChem SID: 162262899
• PubChem CID: 13021187

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3765836
• LogD (pH = 7.4): 4.3765836
• Log P: 4.3765836
• 摩尔折射率: 85.1985 cm^3
• 极化性: 33.396072 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Solid
• 熔点: 63-64°C