1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbaldehyde

• ChemBase编号: 41212
• 分子式: C8H5F3N2OS
• 平均质量: 234.1983096
• 单一同位素质量: 234.00746845
• SMILES: n1(nc(c2c1sc(c2)C=O)C(F)(F)F)C
• Canonical SMILES: O=Cc1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C8H5F3N2OS/c1-13-7-5(2-4(3-14)15-7)6(12-13)8(9,10)11/h2-3H,1H3
• InChIKey: OMJFTIUVMHLLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbaldehyde
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbaldehyde
• 别名: 1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxaldehyde; 1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbaldehyde; 1-Methyl-3-(trifluoromethyl)-1H-thieno-[2,3-c]pyrazole-5-carbaldehyde

登记号

• MDL号: MFCD04973721
• PubChem SID: 162045975
• PubChem CID: 2783034

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6643698
• LogD (pH = 7.4): 2.6643698
• Log P: 2.6643698
• 摩尔折射率: 59.2892 cm^3
• 极化性: 17.72859 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 97 - 100 °C; 97-100°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%