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

• ChemBase编号: 41293
• 分子式: C13H8F6N2OS
• 平均质量: 354.2708392
• 单一同位素质量: 354.02615321
• SMILES: c1(c(c(n(n1)C)Sc1cc(ccc1)C(F)(F)F)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Sc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H8F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
• InChIKey: MJQILMHDSKZRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazole-4-carbaldehyde
• 别名: 1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde; 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazole-4-carboxaldehyde 97%; 1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethy l)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD01936008
• PubChem SID: 162046056
• PubChem CID: 2775700

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.533196
• LogD (pH = 7.4): 4.533196
• Log P: 4.533196
• 摩尔折射率: 85.0582 cm^3
• 极化性: 26.116293 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: 70 - 72 °C; 70-72°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%