2-[5-fluoro-2-(trifluoromethyl)phenyl]acetonitrile

• ChemBase编号: 7104
• 分子式: C9H5F4N
• 平均质量: 203.1363128
• 单一同位素质量: 203.03581205
• SMILES: C(#N)Cc1c(ccc(c1)F)C(F)(F)F
• Canonical SMILES: N#CCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C9H5F4N/c10-7-1-2-8(9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2
• InChIKey: ODNBTVLWRJNGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC传统名: 2-[5-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
• 别名: 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile; 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile 98%; 2-Trifluoromethyl-5-fluorobenzyl cyanide

登记号

• CAS号: 80141-94-2; 242812-09-5
• MDL号: MFCD06247720
• PubChem SID: 160970411
• PubChem CID: 2737604

理论计算性质

• Acid pKa: 12.33249
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6894934
• LogD (pH = 7.4): 2.6894884
• Log P: 2.6894934
• 摩尔折射率: 42.535 cm^3
• 极化性: 14.910461 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

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