4-(chloromethyl)-2,5-dimethyl-1,3-thiazole

• ChemBase编号: 309664
• 分子式: C6H8ClNS
• 平均质量: 161.65242
• 单一同位素质量: 161.00659794
• SMILES: n1c(c(sc1C)C)CCl
• Canonical SMILES: ClCc1nc(sc1C)C
• InChI: InChI=1S/C6H8ClNS/c1-4-6(3-7)8-5(2)9-4/h3H2,1-2H3
• InChIKey: UFFPXNDKNOKQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-2,5-dimethyl-1,3-thiazole
• IUPAC传统名: 4-(chloromethyl)-2,5-dimethyl-1,3-thiazole
• 别名: 4-(chloromethyl)-2,5-dimethyl-1,3-thiazole

登记号

• MDL号: MFCD11043510

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0658982
• LogD (pH = 7.4): 2.0696304
• Log P: 2.069678
• 摩尔折射率: 40.1081 cm^3
• 极化性: 15.3369465 Å^3
• 极化表面积: 12.89 Å^2