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

• ChemBase编号: 45059
• 分子式: C12H7F4NO2S
• 平均质量: 305.2480928
• 单一同位素质量: 305.01336235
• SMILES: c1(sc(c(n1)C)C(=O)O)c1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: Fc1cc(ccc1c1nc(c(s1)C(=O)O)C)C(F)(F)F
• InChI: InChI=1S/C12H7F4NO2S/c1-5-9(11(18)19)20-10(17-5)7-3-2-6(4-8(7)13)12(14,15)16/h2-4H,1H3,(H,18,19)
• InChIKey: PLQSFZXGFFQSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-[2-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD12827822
• PubChem SID: 162049822
• PubChem CID: 45588344

理论计算性质

• Acid pKa: 3.06277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.191533
• LogD (pH = 7.4): 0.13178621
• Log P: 3.5987518
• 摩尔折射率: 74.1899 cm^3
• 极化性: 23.63256 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: > 230 (dec) °C; >230° Dec

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%