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

• ChemBase编号: 807412
• 分子式: C11H6F3NO2S
• 平均质量: 273.2310496
• 单一同位素质量: 273.0071341
• SMILES: s1c(nc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)8-5-18-9(15-8)10(16)17/h1-5H,(H,16,17)
• InChIKey: VPHQUMSAFIQECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylic acid
• IUPAC传统名: 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylic acid
• 别名: 2-THIAZOLECARBOXYLIC ACID, 4-[4-(TRIFLUOROMETHYL)PHENYL]-

登记号

• CAS号: 886366-98-9

理论计算性质

• Log P: 3.5780907
• 摩尔折射率: 58.7377 cm^3
• 极化性: 22.623034 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.9503472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0702326
• LogD (pH = 7.4): 0.097864

分子性质

产品相关信息

• 纯度: 98%