2,3,3-trichloro-N'-(4-methylthiophene-2-carbonyl)prop-2-enehydrazide

• ChemBase编号: 81681
• 分子式: C9H7Cl3N2O2S
• 平均质量: 313.58808
• 单一同位素质量: 311.92938151
• SMILES: s1c(cc(c1)C)C(=O)NNC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(c1scc(c1)C)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H7Cl3N2O2S/c1-4-2-5(17-3-4)8(15)13-14-9(16)6(10)7(11)12/h2-3H,1H3,(H,13,15)(H,14,16)
• InChIKey: CGOKYGMVJSVDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N'-(4-methylthiophene-2-carbonyl)prop-2-enehydrazide
• IUPAC传统名: 2,3,3-trichloro-N'-(4-methylthiophene-2-carbonyl)prop-2-enehydrazide
• 别名: N'2-(2,3,3-trichloroacryloyl)-4-methylthiophene-2-carbohydrazide

登记号

• MDL号: MFCD00097798
• PubChem SID: 162068800
• PubChem CID: 2777615

理论计算性质

• Acid pKa: 4.428076
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8233548
• LogD (pH = 7.4): 1.6209494
• Log P: 2.5603132
• 摩尔折射率: 79.772 cm^3
• 极化性: 25.975788 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true