5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 100003
• 分子式: C13H10ClF3N2OS
• 平均质量: 334.7445096
• 单一同位素质量: 334.01544629
• SMILES: n1c(c(c(n1C)SCc1ccc(cc1)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(SCc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H10ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
• InChIKey: VQFJCAGUPWZIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• 别名: 5-(4-Chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%

登记号

• MDL号: MFCD00140838
• PubChem SID: 162086434
• PubChem CID: 2773473

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.319555
• LogD (pH = 7.4): 4.319555
• Log P: 4.319555
• 摩尔折射率: 88.6259 cm^3
• 极化性: 28.39483 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 108-109°C

安全信息

• 保存注意事项: Irritant