ethyl 2-(2H5)phenoxyacetate

• ChemBase编号: 176492
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: c1ccccc1OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccccc1
• InChI: InChI=1S/C10H12O3/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: MGZFVSUXQXCEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(^2H₅)phenoxyacetate
• IUPAC传统名: ethyl 2-(^2H₅)phenoxyacetate
• 别名: Ethyl Phenoxy-d5-acetate; 2-Phenoxy-d5-acetic Acid Ethyl Ester; Phenoxy-d5-acetic Acid Ethyl Ester

登记号

• PubChem SID: 164232402
• PubChem CID: 46782724

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7962599
• LogD (pH = 7.4): 1.7962599
• Log P: 1.7962599
• 摩尔折射率: 48.1235 cm^3
• 极化性: 19.163311 Å^3
• 极化表面积: 35.53 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; Dichloromethane; Dimethylformamide; Methanol
• 外观: Colourless Oil