methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate

• ChemBase编号: 259217
• 分子式: C8H9ClO2S
• 平均质量: 204.67386
• 单一同位素质量: 204.00117821
• SMILES: c1(sc(c(c1)CCl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(s1)C)CCl
• InChI: InChI=1S/C8H9ClO2S/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3H,4H2,1-2H3
• InChIKey: HXVNRRSHOFMWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate
• 别名: methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD17976953
• PubChem SID: 164315127
• PubChem CID: 50989116

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1227071
• LogD (pH = 7.4): 3.1227071
• Log P: 3.1227071
• 摩尔折射率: 49.8964 cm^3
• 极化性: 18.940868 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 54 - 56°C
• 疏水性(logP): 2.844

产品相关信息

• 纯度: 95%