2,2,2-trifluoro-1-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 9024
• 分子式: C5H3F3N2O
• 平均质量: 164.0853296
• 单一同位素质量: 164.01974739
• SMILES: C(C(=O)n1ccnc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1cncc1
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H
• InChIKey: SINBGNJPYWNUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-(imidazol-1-yl)ethanone
• 别名: 1-三氟乙酰咪唑; N-三氟乙酰咪唑; 1-(Trifluoroacetyl)imidazole; 1-(Trifluoroacetyl)-1H-imidazole 98%; 1-(Trifluoroacetyl)imidazole; 1-(trifluoroacetyl)-1h-imidazole

登记号

• CAS号: 1546-79-8
• EC号: 216-282-5
• MDL号: MFCD00014501
• Beilstein号: 608904
• PubChem SID: 24861374; 160972331; 24864630
• PubChem CID: 73767

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30624735
• LogD (pH = 7.4): 0.30690515
• Log P: 0.30691355
• 摩尔折射率: 29.2933 cm^3
• 极化性: 10.656482 Å^3
• 极化表面积: 34.89 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

• 沸点: 137 °C(lit.); 137-138°C; 45-46 °C/14 mmHg(lit.); 45-46°C/14mm; 45-46°C/14mm
• 闪点: 111.2 °F; 44 °C; 45°C; 45°C(113°F)
• 密度: 1.441; 1.442; 1.442 g/mL at 25 °C(lit.)
• 折射率: 1.424; 1.4240; n20/D 1.424(lit.)

安全信息

• 保存注意事项: Flammable/Irritant/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive; MOISTURE SENSITIVE, HYGROSCOPIC, KEEP COLD
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-36/37/38
• 安全公开号: 26-36/37; 26-37
• TSCA收录: true; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%; 98+%
• 级别: for GC derivatization
• Empirical Formula (Hill Notation): C5H3F3N2O

详细说明

Apollo Scientific Ltd - PC7240

Derivatising agent. Useful for trifluoroacetylation ofalcohols and amines for electron-capture GC analysis

Sigma Aldrich - 346128

包装
1, 10 g in ampule

Sigma Aldrich - 394920

包装
10×1, 5 mL in ampule

参考文献

• Reagent for the preparation of volatile trifluoroacetyl derivatives of amines, alcohols, etc., for GC: J. Chromat., 60, 134 (1971); 69, 157 (1972); 97, 19, 175 (1974). See also N-Acetylimidazole, L00137. For monographs on GC reagents, see: D. R. Knapp, Handbook of Analytical Derivatisation Reactions, Wiley, N.Y. (1979); Handbook of Derivatives for Chromatography, 2nd ed., K. Blau and J. M. Halket, Eds., Wiley, Chichester (1993).