1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 306777
• 分子式: C7H9ClN2O
• 平均质量: 172.61216
• 单一同位素质量: 172.0403406
• SMILES: c1(c(nn(c1)CCCl)C)C=O
• Canonical SMILES: ClCCn1cc(c(n1)C)C=O
• InChI: InChI=1S/C7H9ClN2O/c1-6-7(5-11)4-10(9-6)3-2-8/h4-5H,2-3H2,1H3
• InChIKey: LIJDHFFQPSUECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-(2-chloroethyl)-3-methylpyrazole-4-carbaldehyde
• 别名: 1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde

登记号

• CAS号: 120842-54-8
• MDL号: MFCD02766898

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9092665
• LogD (pH = 7.4): 0.9094657
• Log P: 0.90946823
• 摩尔折射率: 55.4802 cm^3
• 极化性: 16.289843 Å^3
• 极化表面积: 34.89 Å^2