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

• ChemBase编号: 249429
• 分子式: C10H7ClF2N2O2
• 平均质量: 260.6245864
• 单一同位素质量: 260.01641159
• SMILES: c1(nc(on1)CCl)c1c(OC(F)F)cccc1
• Canonical SMILES: ClCc1onc(n1)c1ccccc1OC(F)F
• InChI: InChI=1S/C10H7ClF2N2O2/c11-5-8-14-9(15-17-8)6-3-1-2-4-7(6)16-10(12)13/h1-4,10H,5H2
• InChIKey: AQZFFHFSUPQKAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655802
• PubChem SID: 164305339
• PubChem CID: 4962377

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5442896
• LogD (pH = 7.4): 3.5442896
• Log P: 3.5442896
• 摩尔折射率: 67.7512 cm^3
• 极化性: 21.591385 Å^3
• 极化表面积: 48.15 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: 16 - 18°C
• 疏水性(logP): 2.082

产品相关信息

• 纯度: 95%