3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carbaldehyde

• ChemBase编号: 801795
• 分子式: C11H6F3NO2
• 平均质量: 241.1660496
• 单一同位素质量: 241.0350631
• SMILES: o1nc(c(c1C=O)C(F)(F)F)c1ccccc1
• Canonical SMILES: O=Cc1onc(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)9-8(6-16)17-15-10(9)7-4-2-1-3-5-7/h1-6H
• InChIKey: OYSXNTPXYUQKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carbaldehyde
• IUPAC传统名: 3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carbaldehyde
• 别名: 3-PHENYL-4-(TRIFLUOROMETHYL)ISOXAZOLE-5-CARBALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.881219
• LogD (pH = 7.4): 2.881219
• Log P: 2.881219
• 摩尔折射率: 54.6994 cm^3
• 极化性: 20.31609 Å^3
• 极化表面积: 43.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%