ethyl 4,4,4-trifluoro-3-oxobutanoate

• ChemBase编号: 6556
• 分子式: C6H7F3O3
• 平均质量: 184.1131896
• 单一同位素质量: 184.03472874
• SMILES: FC(F)(F)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
• InChIKey: OCJKUQIPRNZDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,4,4-trifluoro-3-oxobutanoate
• IUPAC传统名: ethyl 4,4,4-trifluoro-3-oxobutanoate
• 别名: 三氟乙酰乙酸乙酯; 4,4,4-三氟乙酰乙酸乙酯; 三氟乙酰乙酸乙酯; Ethyl 4,4,4-trifluoroacetoacetate; ETHYL TRIFLUOROACETOACETATE; Ethyl 4,4,4-trifluoro-3-oxobutanoate; Ethyl 4,4,4-trifluoro-3-oxobutanoate; Ethyl 4,4,4-trifluoroacetoacetate 98%; Ethyl 3-oxo-4,4,4-trifluorobutyrate; Ethyl 4,4,4-trifluoroacetoacetate; 4,4,4-Trifluoroacetoacetic acid ethyl ester; Ethyl trifluoroacetoacetate

登记号

• CAS号: 372-31-6
• EC号: 206-750-7
• MDL号: MFCD00000424
• Beilstein号: 608353
• PubChem SID: 24889513; 24894598; 160969863
• PubChem CID: 67793

理论计算性质

• Acid pKa: 8.052113
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6323239
• LogD (pH = 7.4): 1.546297
• Log P: 1.633539
• 摩尔折射率: 33.0668 cm^3
• 极化性: 12.449252 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -30°C; -39°C
• 沸点: 129-130 °C(lit.); 129-130°C; 129-130°C; 70°C/100mm
• 闪点: 100.4 °F; 38 °C; 38°C; 38°C(100°F)
• 密度: 1.259; 1.259 g/mL at 25 °C(lit.)
• 折射率: 1.3750; 1.3758; 1.3760; n20/D 1.375(lit.); n20/D 1.376

安全信息

• 保存注意事项: Flammable/Harmful; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3272; UN3272
• 德国WGK号: 2
• 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: 10-22-52/53
• 安全公开号: 36-61; 61
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H412; H301-H226-H402-H412
• GHS警示性声明: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P273
• 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 3272 3/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98+%; 99%
• 级别: Lonza quality; purum
• 杂质: ≤0.20% water (Karl Fischer)
• 线性分子式: CF3COCH2CO2C2H5

详细说明

MP Biomedicals - 05211918

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3280

J. Chem. Soc., Chem. Commun., 83 (1989): a report on the different factors efffecting C- vs O- alkylation.

Sigma Aldrich - 689106

Analysis Note
颜色值：L*9 .00-100.50 (CIELAB)
包装
1 kg in poly bottle

Sigma Aldrich - E50205

包装
5, 25, 100 g in glass bottle

参考文献

• For discussion of factors influencing O- vs C-alkylation, see: J. Chem. Soc., Chem. Commun., 83 (1989).