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

• ChemBase编号: 116473
• 分子式: C10H6BrF3N2O3
• 平均质量: 339.0654496
• 单一同位素质量: 337.95138872
• SMILES: c1(nc(no1)c1cc(c(c(c1)OC)O)Br)C(F)(F)F
• Canonical SMILES: COc1cc(cc(c1O)Br)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H6BrF3N2O3/c1-18-6-3-4(2-5(11)7(6)17)8-15-9(19-16-8)10(12,13)14/h2-3,17H,1H3
• InChIKey: DLMXHIZHESTFBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16653024
• PubChem SID: 162101687
• PubChem CID: 45496481

理论计算性质

• Acid pKa: 7.6977496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.715167
• LogD (pH = 7.4): 3.5417871
• Log P: 3.7178993
• 摩尔折射率: 73.603 cm^3
• 极化性: 23.418167 Å^3
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.22276

产品相关信息

• 纯度: 95+%