2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 807476
• 分子式: C11H6F3NO3S
• 平均质量: 289.2304496
• 单一同位素质量: 289.00204872
• SMILES: s1c(nc(c1)C(=O)O)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-5H,(H,16,17)
• InChIKey: LVFNYXNUAQRSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
• 别名: 2-(4-TRIFLUOROMETHOXY-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.1773593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8299836
• LogD (pH = 7.4): 0.68150616
• Log P: 4.131354
• 摩尔折射率: 66.3225 cm^3
• 极化性: 22.811337 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%