methyl 3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate

• ChemBase编号: 81678
• 分子式: C9H5Cl3O4S
• 平均质量: 315.5576
• 单一同位素质量: 313.89741268
• SMILES: O(c1c(C(=O)OC)scc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: COC(=O)c1sccc1OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H5Cl3O4S/c1-15-9(14)6-4(2-3-17-6)16-8(13)5(10)7(11)12/h2-3H,1H3
• InChIKey: OKNRHSBFBIMBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• 别名: methyl 3-[(2,3,3-trichloroacryloyl)oxy]thiophene-2-carboxylate

登记号

• MDL号: MFCD00178123
• PubChem SID: 162068797
• PubChem CID: 2777612

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6297722
• LogD (pH = 7.4): 3.6297722
• Log P: 3.6297722
• 摩尔折射率: 75.9442 cm^3
• 极化性: 25.420918 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true