methyl 4-bromo-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate

• ChemBase编号: 81680
• 分子式: C9H4BrCl3O4S
• 平均质量: 394.45366
• 单一同位素质量: 391.80792465
• SMILES: s1c(c(OC(=O)C(=C(Cl)Cl)Cl)c(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1OC(=O)C(=C(Cl)Cl)Cl)Br
• InChI: InChI=1S/C9H4BrCl3O4S/c1-16-9(15)6-5(3(10)2-18-6)17-8(14)4(11)7(12)13/h2H,1H3
• InChIKey: CSDSCFLXULFYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• IUPAC传统名: methyl 4-bromo-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• 别名: methyl 4-bromo-3-[(2,3,3-trichloroacryloyl)oxy]thiophene-2-carboxylate

登记号

• MDL号: MFCD00114520
• PubChem SID: 162068799
• PubChem CID: 2777614

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3985248
• LogD (pH = 7.4): 4.3985248
• Log P: 4.3985248
• 摩尔折射率: 83.567 cm^3
• 极化性: 28.542786 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