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

• ChemBase编号: 40429
• 分子式: C14H12F3NO2S
• 平均质量: 315.3107896
• 单一同位素质量: 315.05408429
• SMILES: c1(sc(nc1C)c1cc(ccc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-5-4-6-10(7-9)14(15,16)17/h4-7H,3H2,1-2H3
• InChIKey: PHSFBESZXIUREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• 别名: Ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate; Ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]thiazole-5-carboxylate 97%

登记号

• CAS号: 144061-14-3
• MDL号: MFCD00142047
• PubChem SID: 162045192
• PubChem CID: 2774390

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.158749
• LogD (pH = 7.4): 4.158752
• Log P: 4.158752
• 摩尔折射率: 83.4912 cm^3
• 极化性: 27.589134 Å^3
• 极化表面积: 39.19 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: 91 - 93 °C; 91-93°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Stench
• TSCA收录: false

产品相关信息

• 纯度: >95%