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

• ChemBase编号: 796450
• 分子式: C8H6F3NO
• 平均质量: 189.1345496
• 单一同位素质量: 189.04014848
• SMILES: C(C#N)c1c(oc(c1)C)C(F)(F)F
• Canonical SMILES: N#CCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C8H6F3NO/c1-5-4-6(2-3-12)7(13-5)8(9,10)11/h4H,2H2,1H3
• InChIKey: NPZNEUBZPCSAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-(trifluoromethyl)furan-3-yl]acetonitrile
• IUPAC传统名: 2-[5-methyl-2-(trifluoromethyl)furan-3-yl]acetonitrile
• 别名: 2-(5-Methyl-2-(trifluoroMethyl)furan-3-yl)acetonitrile

登记号

• CAS号: 175276-72-9

理论计算性质

• Acid pKa: 10.814848
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8065974
• LogD (pH = 7.4): 1.8064325
• Log P: 1.8065994
• 摩尔折射率: 39.8592 cm^3
• 极化性: 13.890839 Å^3
• 极化表面积: 36.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%