4-methyl-2-phenyl-1,3-oxazole-5-carbaldehyde

• ChemBase编号: 90352
• 分子式: C11H9NO2
• 平均质量: 187.19466
• 单一同位素质量: 187.06332853
• SMILES: n1c(c2ccccc2)oc(c1C)C=O
• Canonical SMILES: O=Cc1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H9NO2/c1-8-10(7-13)14-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: NIYJTYPVRBYCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-1,3-oxazole-5-carbaldehyde
• IUPAC传统名: 4-methyl-2-phenyl-1,3-oxazole-5-carbaldehyde
• 别名: 4-methyl-2-phenyl-1,3-oxazole-5-carbaldehyde; 5-Formyl-4-methyl-2-phenyl-1,3-oxazole; 4-Methyl-2-phenyl-1,3-oxazole-5-carboxaldehyde 95%

登记号

• CAS号: 953408-85-0
• MDL号: MFCD11109318
• PubChem SID: 162077169
• PubChem CID: 26343583

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7037809
• LogD (pH = 7.4): 1.7037811
• Log P: 1.7037811
• 摩尔折射率: 62.922 cm^3
• 极化性: 20.250895 Å^3
• 极化表面积: 43.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 95%