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

• ChemBase编号: 253555
• 分子式: C10H6ClF3N2O
• 平均质量: 262.6156496
• 单一同位素质量: 262.01207516
• SMILES: n1c(noc1CCl)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-9(16-17-8)6-1-3-7(4-2-6)10(12,13)14/h1-4H,5H2
• InChIKey: CZMWNOPTKAFPDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 435303-34-7
• MDL号: MFCD02180686
• PubChem SID: 164309465
• PubChem CID: 16227896

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8124835
• LogD (pH = 7.4): 3.8124835
• Log P: 3.8124835
• 摩尔折射率: 67.2528 cm^3
• 极化性: 20.70333 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

• 疏水性(logP): 3.044

产品相关信息

• 纯度: 95%; 98%