2-chloro-N'-(4-methylthiophene-2-carbonyl)acetohydrazide

• ChemBase编号: 81689
• 分子式: C8H9ClN2O2S
• 平均质量: 232.68726
• 单一同位素质量: 232.00732622
• SMILES: s1c(cc(c1)C)C(=O)NNC(=O)CCl
• Canonical SMILES: Cc1cc(sc1)C(=O)NNC(=O)CCl
• InChI: InChI=1S/C8H9ClN2O2S/c1-5-2-6(14-4-5)8(13)11-10-7(12)3-9/h2,4H,3H2,1H3,(H,10,12)(H,11,13)
• InChIKey: OCSFJXWDMXMKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(4-methylthiophene-2-carbonyl)acetohydrazide
• IUPAC传统名: 2-chloro-N'-(4-methylthiophene-2-carbonyl)acetohydrazide
• 别名: N'2-(2-chloroacetyl)-4-methylthiophene-2-carbohydrazide

登记号

• MDL号: MFCD00097799
• PubChem SID: 162068808
• PubChem CID: 2777623

理论计算性质

• 摩尔折射率: 54.6866 cm^3
• 极化性: 20.49635 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
• Acid pKa: 7.5717587
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.194837
• LogD (pH = 7.4): 1.0066268
• Log P: 1.1980833