5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole

• ChemBase编号: 96095
• 分子式: C11H5ClF6N2O
• 平均质量: 330.6136192
• 单一同位素质量: 329.99945979
• SMILES: n1c(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5ClF6N2O/c12-4-8-19-9(21-20-8)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2
• InChIKey: OUOPGSAXEAUWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole
• 别名: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole

登记号

• CAS号: 287198-14-5
• MDL号: MFCD01764514
• PubChem SID: 162082744
• PubChem CID: 2780957

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6908073
• LogD (pH = 7.4): 4.6908073
• Log P: 4.6908073
• 摩尔折射率: 73.1007 cm^3
• 极化性: 22.336422 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 58-59°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%