2-[5-(trifluoromethyl)thiophen-2-yl]acetic acid

• ChemBase编号: 801562
• 分子式: C7H5F3O2S
• 平均质量: 210.1736096
• 单一同位素质量: 209.99623506
• SMILES: C(C(=O)O)c1sc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C7H5F3O2S/c8-7(9,10)5-2-1-4(13-5)3-6(11)12/h1-2H,3H2,(H,11,12)
• InChIKey: WAVWSWZYJBLHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(trifluoromethyl)thiophen-2-yl]acetic acid
• IUPAC传统名: [5-(trifluoromethyl)thiophen-2-yl]acetic acid
• 别名: [5-(TRIFLUOROMETHYL)THIEN-2-YL]ACETIC ACID

理论计算性质

• Acid pKa: 3.8331604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8639884
• LogD (pH = 7.4): -0.7126761
• Log P: 2.5341635
• 摩尔折射率: 40.0133 cm^3
• 极化性: 14.765658 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%