5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-carbaldehyde

• ChemBase编号: 9943
• 分子式: C10H7F3N2OS
• 平均质量: 260.2355896
• 单一同位素质量: 260.02311851
• SMILES: c1(cc(n(n1)C)c1sc(cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(s1)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2OS/c1-15-7(4-9(14-15)10(11,12)13)8-3-2-6(5-16)17-8/h2-5H,1H3
• InChIKey: ZAZOCQFBLVVZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-carbaldehyde
• IUPAC传统名: 5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbaldehyde
• 别名: 2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-thiophene-5-carboxaldehyde; 2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-5-carboxaldehyde 97%

登记号

• CAS号: 175202-94-5
• MDL号: MFCD00052158
• PubChem SID: 160973250
• PubChem CID: 2775666

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8541205
• LogD (pH = 7.4): 2.854121
• Log P: 2.854121
• 摩尔折射率: 68.8348 cm^3
• 极化性: 21.627308 Å^3
• 极化表面积: 34.89 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: 75-78°C

安全信息

• 保存注意事项: Irritant/Stench
• TSCA收录: false