2-fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

• ChemBase编号: 54386
• 分子式: C10H5F4NO
• 平均质量: 231.1464128
• 单一同位素质量: 231.03072667
• SMILES: C(c1cc(C(=O)C(C#N)F)ccc1)(F)(F)F
• Canonical SMILES: N#CC(C(=O)c1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C10H5F4NO/c11-8(5-15)9(16)6-2-1-3-7(4-6)10(12,13)14/h1-4,8H
• InChIKey: SBDZNEOOJAUVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
• IUPAC传统名: 2-fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
• 别名: 2-Fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]-propanenitrile; 3-[Cyano(fluoro)acetyl]benzotrifluoride; 2-Fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile; [3-(Trifluoromethyl)benzoyl](fluoro)acetonitrile

登记号

• MDL号: MFCD18426514
• PubChem SID: 162059149
• PubChem CID: 53396386

理论计算性质

• Acid pKa: 13.807046
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5348525
• LogD (pH = 7.4): 2.5348523
• Log P: 2.5348525
• 摩尔折射率: 47.404 cm^3
• 极化性: 16.916899 Å^3
• 极化表面积: 40.86 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: Oil

安全信息

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

产品相关信息

• 纯度: >90%