(2-sulfanyl-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazol-5-yl)methanol

• ChemBase编号: 100691
• 分子式: C13H13F3N2O2S
• 平均质量: 318.3147296
• 单一同位素质量: 318.06498333
• SMILES: n1c(S)n(CCOc2cccc(c2)C(F)(F)F)c(c1)CO
• Canonical SMILES: OCc1cnc(n1CCOc1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C13H13F3N2O2S/c14-13(15,16)9-2-1-3-11(6-9)20-5-4-18-10(8-19)7-17-12(18)21/h1-3,6-7,19H,4-5,8H2,(H,17,21)
• InChIKey: GAZPNJRIGPWEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-sulfanyl-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazol-5-yl)methanol
• IUPAC传统名: (2-sulfanyl-3-{2-[3-(trifluoromethyl)phenoxy]ethyl}imidazol-4-yl)methanol
• 别名: 5-(Hydroxymethyl)-2-mercapto-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazole; 5-(Hydroxymethyl)-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazole-2-thiol 97%

登记号

• MDL号: MFCD00215162
• PubChem SID: 162087356
• PubChem CID: 2776537

理论计算性质

• Acid pKa: 7.2459445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4327397
• LogD (pH = 7.4): 2.165842
• Log P: 2.5304585
• 摩尔折射率: 74.6119 cm^3
• 极化性: 27.724913 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209-211°C

安全信息

• 保存注意事项: Irritant