[1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl]methanol

• ChemBase编号: 41297
• 分子式: C13H10F6N2OS
• 平均质量: 356.2867192
• 单一同位素质量: 356.04180327
• SMILES: c1c(cc(cc1)C(F)(F)F)Sc1c(c(nn1C)C(F)(F)F)CO
• Canonical SMILES: OCc1c(Sc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H10F6N2OS/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/h2-5,22H,6H2,1H3
• InChIKey: BFTPQQRZZCLFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl]methanol
• IUPAC传统名: [1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazol-4-yl]methanol
• 别名: [1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazol-4-yl]methanol 97%; (1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol; (1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoro-methyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol

登记号

• MDL号: MFCD00172636
• PubChem SID: 162046060
• PubChem CID: 1475904

理论计算性质

• Acid pKa: 14.08473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.053344
• LogD (pH = 7.4): 4.053344
• Log P: 4.053344
• 摩尔折射率: 85.2901 cm^3
• 极化性: 26.636597 Å^3
• 极化表面积: 38.05 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: 59-60°C; 61 - 62 °C; 61-62°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%