ethyl 3,3,3-trifluoro-2-oxopropanoate

• ChemBase编号: 8296
• 分子式: C5H5F3O3
• 平均质量: 170.0866096
• 单一同位素质量: 170.01907868
• SMILES: C(C(=O)C(=O)OCC)(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
• InChIKey: KJHQVUNUOIEYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,3,3-trifluoro-2-oxopropanoate
• IUPAC传统名: ethyl 3,3,3-trifluoro-2-oxopropanoate
• 别名: 三氟丙酮酸乙酯; 3,3,3-三氟丙酮酸乙酯; Trifluoropyruvic acid ethyl ester; Ethyl trifluoropyruvate; ethyl 3,3,3-trifluoro-2-oxopropanoate; Ethyltrifluoropyruvate; 3,3,3-Trifluoro-2-oxopropanoic Acid Ethyl Ester; Ethyl 3,3,3-Trifluoropyruvate; Ethyl 3,3,3-Trifluoro-2-oxopropanoate; Ethyl Trifluoropyruvate; Trifluoropyruvic Acid Ethyl Ester; Ethyl trifluoropyruvate; Ethyl 2-oxo-3,3,3-trifluoropropanoate; Ethyl trifluoropyruvate 98%; Ethyl 3,3,3-trifluoropyruvate

登记号

• CAS号: 13081-18-0
• EC号: 000-000-0
• MDL号: MFCD00114935
• Beilstein号: 2087388
• PubChem SID: 24873486; 160971603
• PubChem CID: 2737239

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.934238
• LogD (pH = 7.4): 1.934238
• Log P: 1.934238
• 摩尔折射率: 28.5176 cm^3
• 极化性: 10.721147 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethyl Acetate
• 外观: Pale Yellow Oil
• 沸点: 42 °C(lit.); 42°C; 95-98°C; 95-98°C
• 闪点: 27°C(80°F); 31 °C; 31°C; 87.8 °F
• 密度: 1.283; 1.283 g/mL at 25 °C(lit.); 1.400
• 折射率: 1.3405; 1.341; n20/D 1.341(lit.)
• 疏水性(logP): 1.19

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Flammable/Harmful/Irritant; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3272; UN3272
• 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: 10-22-36/37/38; 10-36/37/38
• 安全公开号: 23-26-37; 26
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H315-H319-H335; 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)
• RID/ADR: UN 3272 3/PG 3

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: CF3COCO2C2H5

详细说明

Apollo Scientific Ltd - PC3288G

Useful prochiral intermediate

Sigma Aldrich - 510254

包装
5 g in ampule

Toronto Research Chemicals - T792700

Trifluoropyruvic Acid Ethyl Ester is used as a reagent in the preparation of potential biologically active compounds such as in the highly enantioselective organocatalytic hydroxyalkylation of indoles.

参考文献

• Toeroek, B. et al.: Angew. Chem. Int. Ed., 44, 3086 (2005)
• Wolf, C. et al.: Adv. Synth. Cat., 353, 760 (2005)