2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 285757
• 分子式: C11H6F3NO2S
• 平均质量: 273.2310496
• 单一同位素质量: 273.0071341
• SMILES: c1(sc(nc1)c1ccc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-5-8(18-9)10(16)17/h1-5H,(H,16,17)
• InChIKey: DSHZQLTWBMTKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• 别名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid; 2-(4-TRIFLUOROMETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

登记号

• MDL号: MFCD07375329
• PubChem SID: 180671288
• PubChem CID: 43333581

理论计算性质

• Acid pKa: 3.2303886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0711279
• LogD (pH = 7.4): -0.11621145
• Log P: 3.3246796
• 摩尔折射率: 69.382 cm^3
• 极化性: 22.027094 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

分子性质

理化性质

• 熔点: 160 - 162°C
• 疏水性(logP): 3.617

产品相关信息

• 纯度: 95%; 98%