4-(chloromethyl)thiophene-2-carbaldehyde

• ChemBase编号: 308960
• 分子式: C6H5ClOS
• 平均质量: 160.6213
• 单一同位素质量: 159.97496346
• SMILES: s1c(cc(c1)CCl)C=O
• Canonical SMILES: ClCc1csc(c1)C=O
• InChI: InChI=1S/C6H5ClOS/c7-2-5-1-6(3-8)9-4-5/h1,3-4H,2H2
• InChIKey: RXGWEJJMCNQFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-(chloromethyl)thiophene-2-carbaldehyde
• 别名: 4-(chloromethyl)-2-thiophenecarbaldehyde

登记号

• CAS号: 33148-81-1
• MDL号: MFCD03990647

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1858716
• LogD (pH = 7.4): 2.1858716
• Log P: 2.1858716
• 摩尔折射率: 39.3988 cm^3
• 极化性: 14.624785 Å^3
• 极化表面积: 17.07 Å^2