3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile

• ChemBase编号: 7089
• 分子式: C9H6F3NO2
• 平均质量: 217.1446496
• 单一同位素质量: 217.0350631
• SMILES: c1(cc(oc1C(F)(F)F)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C9H6F3NO2/c1-5-4-6(7(14)2-3-13)8(15-5)9(10,11)12/h4H,2H2,1H3
• InChIKey: FJIIDKSIRKJEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
• IUPAC传统名: 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
• 别名: 5-Methyl-2-(trifluoromethyl)furo-3-ylacetonitrile; 3-(Cyanoacetyl)-5-methyl-2-(trifluoromethyl)furan; 5-Methyl-2-(trifluoromethyl)fur-3-oylacetonitrile 97%

登记号

• CAS号: 175276-72-9
• MDL号: MFCD00277690
• PubChem SID: 160970396
• PubChem CID: 2775642

理论计算性质

• Acid pKa: 11.661689
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6187268
• LogD (pH = 7.4): 1.6187034
• Log P: 1.6187271
• 摩尔折射率: 45.2985 cm^3
• 极化性: 15.878209 Å^3
• 极化表面积: 54.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 75-76°C

安全信息

• 保存注意事项: Harmful
• TSCA收录: false