2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde

• ChemBase编号: 100787
• 分子式: C11H6F3NOS
• 平均质量: 257.2316496
• 单一同位素质量: 257.01221948
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)scc1C=O
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10/h1-6H
• InChIKey: YPZISSVPSMFGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
• IUPAC传统名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
• 别名: 4-Formyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 4-(4-Formyl-1,3-thiazol-2-yl)benzotrifluoride; 2-[4-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carboxaldehyde 97%; 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde

登记号

• CAS号: 174006-70-3
• MDL号: MFCD07772870
• PubChem SID: 162087814
• PubChem CID: 7164656

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9216964
• LogD (pH = 7.4): 3.9217026
• Log P: 3.9217029
• 摩尔折射率: 68.5405 cm^3
• 极化性: 21.46873 Å^3
• 极化表面积: 29.96 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: 103-105°C
• 疏水性(logP): 3.397

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: 95%; 97%