N-(4-aminophenyl)-2,2,2-trifluoroacetamide

• ChemBase编号: 97642
• 分子式: C8H7F3N2O
• 平均质量: 204.1491896
• 单一同位素质量: 204.05104751
• SMILES: Nc1ccc(cc1)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1)N
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)7(14)13-6-3-1-5(12)2-4-6/h1-4H,12H2,(H,13,14)
• InChIKey: DEXJVEPWTWVUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-aminophenyl)-2,2,2-trifluoroacetamide
• IUPAC传统名: N-(4-aminophenyl)-2,2,2-trifluoroacetamide
• 别名: N-(4-Aminophenyl)-2,2,2-trifluoroacetamide; 4-[(Trifluoroacetyl)amino]aniline; N1-(Trifluoroacetyl)benzene-1,4-diamine; 4-(Trifluoroacetamido)aniline; 4-Trifluoroacetyl-p-phenylenediamine; TFAN; N-(4-Aminophenyl)-2,2,2-trifluoro-acetamide; 4-(Trifluoroacetamido)aniline; 2,2,2-Trifluoro-N-(4-aminophenyl)acetamide; 4-Trifluoroacetamidoaniline

登记号

• CAS号: 53446-90-5
• MDL号: MFCD00132978
• PubChem SID: 24899906; 162084232
• PubChem CID: 675087

理论计算性质

• Acid pKa: 11.469827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5109127
• LogD (pH = 7.4): 1.5142802
• Log P: 1.5143589
• 摩尔折射率: 46.6316 cm^3
• 极化性: 15.834418 Å^3
• 极化表面积: 55.12 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: Diethyl Ether; Ethanol; Ethyl Acetate
• 外观: Off-White to Pink Solid
• 熔点: 118°C; 119-120°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant/Store at -20°C
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ~99% (TLC)
• Empirical Formula (Hill Notation): C8H7F3N2O

详细说明

Toronto Research Chemicals - T781000

TFAN reacts with reducing oligosaccharides in the presence of sodium cyanoborohydride to give aminoalditol derivatives, useful for linking to proteins or solid matrices. Treated this way, reducing oligosaccharides were easily separated by HPLC.

参考文献

• Wong, H., et al.: J. Med. Chem., 17, 785 (1974)
• Kallin, E., et al.: Glycoconjugate Journal, 3, 311 (1986)