1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 288317
• 分子式: C6H5F3N2O
• 平均质量: 178.1119096
• 单一同位素质量: 178.03539745
• SMILES: O=Cc1cn(C)nc1C(F)(F)F
• Canonical SMILES: O=Cc1cn(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H5F3N2O/c1-11-2-4(3-12)5(10-11)6(7,8)9/h2-3H,1H3
• InChIKey: QNEXGLZIJJETOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• 别名: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

登记号

• CAS号: 128225-66-1
• PubChem SID: 180673848
• PubChem CID: 53302071

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3773068
• LogD (pH = 7.4): 1.377307
• Log P: 1.377307
• 摩尔折射率: 47.1471 cm^3
• 极化性: 12.326243 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

产品相关信息

• 纯度: 95+%