methyl 5-chloro-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate

• ChemBase编号: 81687
• 分子式: C9H4Cl4O4S
• 平均质量: 350.00266
• 单一同位素质量: 347.85844033
• SMILES: s1c(c(cc1Cl)OC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1OC(=O)C(=C(Cl)Cl)Cl)Cl
• InChI: InChI=1S/C9H4Cl4O4S/c1-16-9(15)6-3(2-4(10)18-6)17-8(14)5(11)7(12)13/h2H,1H3
• InChIKey: SZYHFILUVTWUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• IUPAC传统名: methyl 5-chloro-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• 别名: methyl 5-chloro-3-[(2,3,3-trichloroacryloyl)oxy]thiophene-2-carboxylate

登记号

• MDL号: MFCD00114526
• PubChem SID: 162068806
• PubChem CID: 2777621

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3998127
• LogD (pH = 7.4): 4.3998127
• Log P: 4.3998127
• 摩尔折射率: 79.9089 cm^3
• 极化性: 27.470448 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