2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase编号: 117275
• 分子式: C11H9F3N2O2
• 平均质量: 258.1965696
• 单一同位素质量: 258.0616122
• SMILES: c1(nc(no1)c1cc(c(c(c1)C)O)C)C(F)(F)F
• Canonical SMILES: Oc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-5-3-7(4-6(2)8(5)17)9-15-10(18-16-9)11(12,13)14/h3-4,17H,1-2H3
• InChIKey: ITUYVBZOLSFUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol
• IUPAC传统名: 2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol
• 别名: 2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol

登记号

• MDL号: MFCD09864151
• PubChem SID: 162102471
• PubChem CID: 9992644

理论计算性质

• Acid pKa: 9.694703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.141824
• LogD (pH = 7.4): 4.1396627
• Log P: 4.1418514
• 摩尔折射率: 69.5994 cm^3
• 极化性: 21.129396 Å^3
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.06476

产品相关信息

• 纯度: 95+%