2-(trifluoromethyl)-1,3-thiazole-4-carbaldehyde

• ChemBase编号: 97637
• 分子式: C5H2F3NOS
• 平均质量: 181.1356896
• 单一同位素质量: 180.98091935
• SMILES: s1c(nc(c1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1csc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NOS/c6-5(7,8)4-9-3(1-10)2-11-4/h1-2H
• InChIKey: KOEUGSAJYCOTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-1,3-thiazole-4-carbaldehyde
• IUPAC传统名: 2-(trifluoromethyl)-1,3-thiazole-4-carbaldehyde
• 别名: 4-Formyl-2-(trifluoromethyl)-1,3-thiazole; 2-(Trifluoromethyl)-1,3-thiazole-4-carboxaldehyde; 2-TRIFLUOROMETHYL-4-THIAZOLECARBOXALDEHYDE

登记号

• CAS号: 133046-48-7
• PubChem SID: 162084229
• PubChem CID: 20086717

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2744775
• LogD (pH = 7.4): 2.2744775
• Log P: 2.2744775
• 摩尔折射率: 32.9161 cm^3
• 极化性: 11.704271 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon

产品相关信息

• 纯度: 98%