6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carbaldehyde

• ChemBase编号: 43402
• 分子式: C14H10F3NO2
• 平均质量: 281.2299096
• 单一同位素质量: 281.06636323
• SMILES: c1(cn(c(=O)cc1)Cc1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(=O)n(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)12-3-1-2-10(6-12)7-18-8-11(9-19)4-5-13(18)20/h1-6,8-9H,7H2
• InChIKey: GVAAKVLOUBEGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carbaldehyde
• IUPAC传统名: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carbaldehyde
• 别名: 1,6-Dihydro-6-oxo-1-[3-(trifluoromethyl)benzyl]pyridine-3-carboxaldehyde; 6-Oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarbaldehyde

登记号

• MDL号: MFCD09817436
• PubChem SID: 162048165
• PubChem CID: 24213832

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1192973
• LogD (pH = 7.4): 2.1192973
• Log P: 2.1192973
• 摩尔折射率: 68.6021 cm^3
• 极化性: 24.428083 Å^3
• 极化表面积: 37.38 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: 91 - 93 °C; 91-93°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%