methyl 2-(2,3-dihydro-1-benzofuran-5-yl)(2H2)acetate

• ChemBase编号: 167530
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: c1c2c(ccc1CC(=O)OC)OCC2
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C11H12O3/c1-13-11(12)7-8-2-3-10-9(6-8)4-5-14-10/h2-3,6H,4-5,7H2,1H3
• InChIKey: DJPMKHBXSUGMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,3-dihydro-1-benzofuran-5-yl)(^2H₂)acetate
• IUPAC传统名: methyl 2-(2,3-dihydro-1-benzofuran-5-yl)(^2H₂)acetate
• 别名: 2-(2,3-Dihydrobenzofuran-5-yl)acetic Acid-d2 Methyl Ester; 2,3-Dihydro-5-benzofuranacetic Acid-d2 Methyl Ester

登记号

• PubChem SID: 162261663
• PubChem CID: 46781299

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6391054
• LogD (pH = 7.4): 1.6391054
• Log P: 1.6391054
• 摩尔折射率: 51.9075 cm^3
• 极化性: 20.175264 Å^3
• 极化表面积: 35.53 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Oil