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

• ChemBase编号: 100682
• 分子式: C14H15F3N2O2S
• 平均质量: 332.3413096
• 单一同位素质量: 332.08063339
• SMILES: n1c(SCCOc2cccc(c2)C(F)(F)F)n(c(c1)CO)C
• Canonical SMILES: OCc1cnc(n1C)SCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2S/c1-19-11(9-20)8-18-13(19)22-6-5-21-12-4-2-3-10(7-12)14(15,16)17/h2-4,7-8,20H,5-6,9H2,1H3
• InChIKey: JHIITJAKWTUWPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00215157
• PubChem SID: 162086578
• PubChem CID: 2775653

理论计算性质

• Acid pKa: 14.425775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7386012
• LogD (pH = 7.4): 2.804855
• Log P: 2.805783
• 摩尔折射率: 79.5642 cm^3
• 极化性: 29.538465 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 91-93°C

安全信息

• 保存注意事项: Irritant