methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate

• ChemBase编号: 283232
• 分子式: C7H7BrO3S
• 平均质量: 251.09768
• 单一同位素质量: 249.92992708
• SMILES: c1(c(c(c(s1)C)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1O)Br)C
• InChI: InChI=1S/C7H7BrO3S/c1-3-4(8)5(9)6(12-3)7(10)11-2/h9H,1-2H3
• InChIKey: BHECESYNGLJWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate
• 别名: methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD17012774
• PubChem SID: 180668763
• PubChem CID: 54697143

理论计算性质

• Acid pKa: 7.3271165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6445203
• LogD (pH = 7.4): 3.3338737
• Log P: 3.6506522
• 摩尔折射率: 49.6332 cm^3
• 极化性: 18.941008 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 95 - 97°C
• 疏水性(logP): 3.22

产品相关信息

• 纯度: 95%