4-methyl-5-(4-methylphenyl)thiophene-2-carboxylic acid

• ChemBase编号: 122187
• 分子式: C13H12O2S
• 平均质量: 232.29818
• 单一同位素质量: 232.05580062
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C13H12O2S/c1-8-3-5-10(6-4-8)12-9(2)7-11(16-12)13(14)15/h3-7H,1-2H3,(H,14,15)
• InChIKey: HULPUUKNFULTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(4-methylphenyl)thiophene-2-carboxylic acid
• IUPAC传统名: 4-methyl-5-(4-methylphenyl)thiophene-2-carboxylic acid
• 别名: 4-methyl-5-(4-methylphenyl)thiophene-2-carboxylic acid; 4-methyl-5-(p-tolyl)thiophene-2-carboxylic acid

登记号

• MDL号: MFCD04971174
• PubChem SID: 162216540
• PubChem CID: 7017878

理论计算性质

• Acid pKa: 3.3486612
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0779035
• LogD (pH = 7.4): 0.7991542
• Log P: 4.214484
• 摩尔折射率: 65.2068 cm^3
• 极化性: 25.797081 Å^3
• 极化表面积: 37.3 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

• 疏水性(logP): 4.445

产品相关信息

• 纯度: 95%