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

• ChemBase编号: 88984
• 分子式: C10H9BrN2O
• 平均质量: 253.09526
• 单一同位素质量: 251.98982492
• SMILES: BrCc1cc(ccc1)c1noc(n1)C
• Canonical SMILES: BrCc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h2-5H,6H2,1H3
• InChIKey: CERZNQPNTHWEAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 253273-90-4
• MDL号: MFCD07368547
• PubChem SID: 162075870
• PubChem CID: 7060548

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0716147
• LogD (pH = 7.4): 3.0716147
• Log P: 3.0716147
• 摩尔折射率: 69.3763 cm^3
• 极化性: 22.02662 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: 71-72°C

安全信息

• 保存注意事项: Corrosive/Harmful

产品相关信息

• 纯度: 97%