methyl 3-(trichloroprop-2-enehydrazido)thiophene-2-carboxylate

• ChemBase编号: 81668
• 分子式: C9H7Cl3N2O3S
• 平均质量: 329.58748
• 单一同位素质量: 327.92429613
• SMILES: s1c(c(NNC(=O)C(=C(Cl)Cl)Cl)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H7Cl3N2O3S/c1-17-9(16)6-4(2-3-18-6)13-14-8(15)5(10)7(11)12/h2-3,13H,1H3,(H,14,15)
• InChIKey: LOXDOCNYINZXDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00113814
• PubChem SID: 162068787
• PubChem CID: 2777596

理论计算性质

• Acid pKa: 9.505818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.537809
• LogD (pH = 7.4): 3.5348442
• Log P: 3.5378468
• 摩尔折射率: 82.9003 cm^3
• 极化性: 26.986765 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true