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

• ChemBase编号: 803892
• 分子式: C10H6ClF3N2O
• 平均质量: 262.6156496
• 单一同位素质量: 262.01207516
• SMILES: o1c(nnc1c1cc(ccc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-16-9(17-8)6-2-1-3-7(4-6)10(12,13)14/h1-4H,5H2
• InChIKey: VZGBTQRFBSMTTA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 944897-58-9

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5177128
• LogD (pH = 7.4): 2.5177128
• Log P: 2.5177128
• 摩尔折射率: 67.2528 cm^3
• 极化性: 20.705683 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%