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

• ChemBase编号: 136357
• 分子式: C6H8ClNS
• 平均质量: 161.65242
• 单一同位素质量: 161.00659794
• SMILES: Cc1c(sc(n1)CCl)C
• Canonical SMILES: ClCc1sc(c(n1)C)C
• InChI: InChI=1S/C6H8ClNS/c1-4-5(2)9-6(3-7)8-4/h3H2,1-2H3
• InChIKey: HZAMXRLIALOFOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 741195-86-8
• MDL号: MFCD12198470
• PubChem SID: 162230627
• PubChem CID: 44141728

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0690846
• LogD (pH = 7.4): 2.0696707
• Log P: 2.069678
• 摩尔折射率: 40.1081 cm^3
• 极化性: 15.337393 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.996

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C6H8ClNS

详细说明

Sigma Aldrich - CBR00175

Other Notes
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