trifluoroacetamide

• ChemBase编号: 8126
• 分子式: C2H2F3NO
• 平均质量: 113.0385896
• 单一同位素质量: 113.00884835
• SMILES: C(=O)(C(F)(F)F)N
• Canonical SMILES: NC(=O)C(F)(F)F
• InChI: InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
• InChIKey: NRKYWOKHZRQRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: trifluoroacetamide
• IUPAC传统名: trifluoroacetamide
• 别名: 三氟乙酰胺; 2,2,2-三氟乙酰胺; Trifluoroacetamide 98+%; Trifluoroacetamide; TRIFLUOROACETAMIDE; 2,2,2-Trifluoroacetamide; 2,2,2-Trifluoroacetamide

登记号

• CAS号: 354-38-1
• EC号: 206-559-9
• MDL号: MFCD00008008
• Beilstein号: 1753625
• PubChem SID: 24889515; 160971433; 24848677
• PubChem CID: 67717

理论计算性质

• Acid pKa: 5.5083613
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.2610046
• LogD (pH = 7.4): 0.37649268
• Log P: 0.10204031
• 摩尔折射率: 15.4761 cm^3
• 极化性: 5.7068906 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 65-70 °C(lit.); 65-75°C; 70 - 75°C; 70-75°C; 70-75°C
• 沸点: 162.5 °C(lit.); 162.5°C; 162-164°C; 162-164°C
• 疏水性(logP): -0.0050

安全信息

• 保存注意事项: Irritant; IRRITANT, IRRITANT-HARMFUL
• 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; 26-37
• TSCA收录: true; 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (N); 95%; 97%
• 级别: purum
• 线性分子式: CF3CONH2

详细说明

MP Biomedicals - 05219308

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144657

包装
25, 100 g in glass bottle

Sigma Aldrich - 91672

Other Notes
用于由卤化物或甲磺酸盐合成伯胺的试剂1

参考文献

• Has been used in a convenient alternative to the Gabriel synthesis of primary amines from halides by N-alkylation followed by cleavage of the readily-hydrolyzed trifluoroacetyl group: Synthesis, 941 (1984). For improved N-alkylation under phase-transfer conditions allowing successive alkylation with different alkyl groups, see: Synth. Commun., 18, 791 (1988). The method has been further extended by the use of ɑ-bromo esters to provide a high yielding route to ɑ-amino acids: J. Org. Chem., 56, 420 (1991):