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

• ChemBase编号: 44117
• 分子式: C14H11F4NO2S
• 平均质量: 333.3012528
• 单一同位素质量: 333.04466248
• SMILES: c1c(c(cc(c1)c1nc(c(s1)C(=O)OCC)C)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H11F4NO2S/c1-3-21-13(20)11-7(2)19-12(22-11)8-4-5-9(10(15)6-8)14(16,17)18/h4-6H,3H2,1-2H3
• InChIKey: LCWBJARQUMMJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate; 2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester; Ethyl 2-[3-Fluoro-(trifluoromethyl)phenyl]-4-methyl-thiazole-5-carboxylate

登记号

• CAS号: 317319-21-4
• MDL号: MFCD07369386
• PubChem SID: 162048880
• PubChem CID: 18526216

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.301451
• LogD (pH = 7.4): 4.3014536
• Log P: 4.3014536
• 摩尔折射率: 83.7076 cm^3
• 极化性: 27.430504 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

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid
• 熔点: 102 - 104 °C; 102-104°C; 93-95°C

安全信息

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

产品相关信息

• 纯度: >95%