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

• ChemBase编号: 801555
• 分子式: C7H5F3O2S
• 平均质量: 210.1736096
• 单一同位素质量: 209.99623506
• SMILES: s1c(cc(c1C(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H5F3O2S/c1-3-2-4(6(11)12)13-5(3)7(8,9)10/h2H,1H3,(H,11,12)
• InChIKey: NDFIKRVZMNQERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
• IUPAC传统名: 4-methyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
• 别名: 4-METHYL-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXYLIC ACID

理论计算性质

• LogD (pH = 7.4): -0.3536252
• Log P: 3.0674193
• 摩尔折射率: 41.0031 cm^3
• 极化性: 14.693325 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
• Acid pKa: 3.323373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.90676767

分子性质

产品相关信息

• 纯度: 98%