ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase编号: 43359
• 分子式: C13H10F3NO3S
• 平均质量: 317.2836096
• 单一同位素质量: 317.03334885
• SMILES: c1(ccc(cc1)C(F)(F)F)c1sc(c(n1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3S/c1-2-20-12(19)9-10(18)17-11(21-9)7-3-5-8(6-4-7)13(14,15)16/h3-6,18H,2H2,1H3
• InChIKey: ZBBWVSQYLJQTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• 别名: 5-(Ethoxycarbonyl)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 4-[5-(Ethoxycarbonyl)-4-hydroxy-1,3-thiazol-2-yl]benzotrifluoride; Ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

登记号

• CAS号: 227199-08-8
• MDL号: MFCD00816788
• PubChem SID: 162048122
• PubChem CID: 5708451

理论计算性质

• Acid pKa: 10.371722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9682684
• LogD (pH = 7.4): 4.9678273
• Log P: 4.9682736
• 摩尔折射率: 81.1941 cm^3
• 极化性: 26.551659 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118 - 121 °C; 118-121°C; 121-123°C

安全信息

• 保存注意事项: Harmful/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%