5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 41298
• 分子式: C12H8BrF3N2OS
• 平均质量: 365.1689296
• 单一同位素质量: 363.94928055
• SMILES: c1(c(c(n(n1)C)Sc1ccc(Br)cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)Br)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H8BrF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3
• InChIKey: OUXFZWVJTHPVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• 别名: 5-(4-Bromophenylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%; 5-[(4-Bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD01935942
• PubChem SID: 162046061
• PubChem CID: 2773409

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4241
• LogD (pH = 7.4): 4.4241
• Log P: 4.4241
• 摩尔折射率: 86.7073 cm^3
• 极化性: 27.671284 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98 - 99 °C; 98-100°C; 98-99.5°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%