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

• ChemBase编号: 255761
• 分子式: C10H6ClF3N2O
• 平均质量: 262.6156496
• 单一同位素质量: 262.01207516
• SMILES: c1(nnc(o1)CCl)c1c(C(F)(F)F)cccc1
• Canonical SMILES: ClCc1nnc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-16-9(17-8)6-3-1-2-4-7(6)10(12,13)14/h1-4H,5H2
• InChIKey: CBHZPVIHOWTJIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09052250
• PubChem SID: 164311671
• PubChem CID: 11334525

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: 20.7092 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

理化性质

• 熔点: 35 - 37°C
• 疏水性(logP): 2.034

产品相关信息

• 纯度: 95%