5-(chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole

• ChemBase编号: 804575
• 分子式: C9H6ClFN2O
• 平均质量: 212.6081432
• 单一同位素质量: 212.01526872
• SMILES: o1nc(nc1CCl)c1cc(ccc1)F
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)F
• InChI: InChI=1S/C9H6ClFN2O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5H2
• InChIKey: OFVIHHHWOQCWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(chloromethyl)-3-(3-fluorophenyl)-1,2,4-oxadiazole
• 别名: 5-(CHLOROMETHYL)-3-(3-FLUOROPHENYL)-1,2,4-OXADIAZOLE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0811305
• LogD (pH = 7.4): 3.0811305
• Log P: 3.0811305
• 摩尔折射率: 61.4955 cm^3
• 极化性: 19.142004 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%