2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase编号: 307064
• 分子式: C10H12O2S
• 平均质量: 196.26608
• 单一同位素质量: 196.05580062
• SMILES: C1(C(C1)(C)C)(c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C10H12O2S/c1-9(2)6-10(9,8(11)12)7-4-3-5-13-7/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: PYCZYXYIEAWQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxylic acid
• 别名: 2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxylic acid

登记号

• CAS号: 915919-98-1
• MDL号: MFCD08691517

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8833451
• LogD (pH = 7.4): 0.10554131
• Log P: 2.7462163
• 摩尔折射率: 50.5525 cm^3
• 极化性: 19.837656 Å^3
• 极化表面积: 37.3 Å^2