2,2,2-trifluoro-N-(4-hydroxyphenyl)acetamide

• ChemBase编号: 179030
• 分子式: C8H6F3NO2
• 平均质量: 205.1339496
• 单一同位素质量: 205.0350631
• SMILES: c1c(ccc(c1)NC(=O)C(F)(F)F)O
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1)O
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14)
• InChIKey: IKQORWCSZJKSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-(4-hydroxyphenyl)acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-(4-hydroxyphenyl)acetamide
• 别名: 2,2,2-Trifluoro-N-(4-hydroxyphenyl)acetamide; 4-(Trifluoroacetamido)phenol; 4-[(Trifluoroacetyl)amino]phenol; NSC 270273; 4-N-Trifluoroacetamidophenol

登记号

• CAS号: 2709-93-5
• PubChem SID: 164234940
• PubChem CID: 320996

理论计算性质

• Acid pKa: 9.347079
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.039658
• LogD (pH = 7.4): 2.034874
• Log P: 2.0397196
• 摩尔折射率: 43.9121 cm^3
• 极化性: 15.377281 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: White with Light Pink Cast Crystalline Solid
• 熔点: 169-170°C

详细说明

Toronto Research Chemicals - T785000

4-Trifluoroacetamidophenol is used to prepare reducing oligosaccharides for linkage to proteins or solid matrices which can be useful as antigens or as affinity chromatography ligands.

参考文献

• Barnard, S., et al.: J. Pharm. Pharmacol., 45, 736 (1993)