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

• ChemBase编号: 40430
• 分子式: C12H8F3NO2S
• 平均质量: 287.2576296
• 单一同位素质量: 287.02278416
• SMILES: c1cc(cc(c1)c1sc(c(n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc(nc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: LHABGKKKDITNFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 144059-85-8
• MDL号: MFCD00142049
• PubChem SID: 162045193
• PubChem CID: 1483671

理论计算性质

• Acid pKa: 3.0769863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0595034
• LogD (pH = 7.4): -0.00934496
• Log P: 3.45605
• 摩尔折射率: 73.9735 cm^3
• 极化性: 23.750275 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: 174 - 176 °C; 174-176°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%