5-[2-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 90545
• 分子式: C10H9BrN2O
• 平均质量: 253.09526
• 单一同位素质量: 251.98982492
• SMILES: n1c(nc(o1)c1c(cccc1)CBr)C
• Canonical SMILES: BrCc1ccccc1c1onc(n1)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-12-10(14-13-7)9-5-3-2-4-8(9)6-11/h2-5H,6H2,1H3
• InChIKey: GTXIOLDSSMKRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-[2-(Bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole; 2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzyl bromide 97%; 5-[2-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole

登记号

• CAS号: 892501-91-6
• MDL号: MFCD09064955
• PubChem SID: 162077342
• PubChem CID: 24229503

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0716145
• LogD (pH = 7.4): 3.0716147
• Log P: 3.0716147
• 摩尔折射率: 69.2505 cm^3
• 极化性: 22.028776 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

理化性质

• 熔点: 64-67°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%