methyl 3,3,3-trifluoro-2-oxopropanoate

• ChemBase编号: 8494
• 分子式: C4H3F3O3
• 平均质量: 156.0600296
• 单一同位素质量: 156.00342862
• SMILES: C(C(=O)C(=O)OC)(F)(F)F
• Canonical SMILES: COC(=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C4H3F3O3/c1-10-3(9)2(8)4(5,6)7/h1H3
• InChIKey: XGLLQDIWQRQROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3,3,3-trifluoro-2-oxopropanoate
• IUPAC传统名: methyl 3,3,3-trifluoro-2-oxopropanoate
• 别名: 三氟棕榈酸甲酯; methyl 3,3,3-trifluoro-2-oxopropanoate; Methyl trifluoropyruvate; Methyl 3,3,3-trifluoropyruvate; Methyl trifluoropyruvate; Methyl 2-oxo-3,3,3-trifluoropropionate; Methyl 2-oxo-3,3,3-trifluoropropanoate 97%; Trifluoropyruvic acid methyl ester; Methyl trifluoropyruvate

登记号

• CAS号: 13089-11-7
• EC号: 000-000-0
• MDL号: MFCD00114936
• Beilstein号: 1863490
• PubChem SID: 160971801; 24873485
• PubChem CID: 2734931

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.57743
• LogD (pH = 7.4): 1.57743
• Log P: 1.57743
• 摩尔折射率: 23.769 cm^3
• 极化性: 9.017317 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 84-86°C; 84-86°C; 86 °C(lit.)
• 闪点: 26 °C; 26°C; 26°C(79°F); 78.8 °F
• 密度: 1.52; 1.528; 1.529; 1.529 g/mL at 25 °C(lit.)
• 折射率: 1.3320; n20/D 1.332(lit.)
• 疏水性(logP): 0.661

安全信息

• 保存注意事项: Flammable/Irritant; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; 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; 10-36/37/38
• 安全公开号: 23-26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226; H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• 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

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: CF3COCO2CH3

详细说明

Sigma Aldrich - 510246

包装
5 g in glass bottle

参考文献

• Aromatic compounds, in the presence of 5 mol% Indium(III) trifluoromethanesulfonate, 40131as a Lewis acid catalyst, undergo a Friedel-Crafts reaction in water to give the ɑ-aryl-ɑ-hydroxy-2,2,2-trifluoropropionic ester: Synlett, 555 (2004). Several other metal triflates or triflic acid itself were less effective. Activated aromatics, e.g. indoles, undergo rapid Friedel-Crafts alkylation under solvent- and catalyst-free condtions: Tetrahedron Lett., 47, 2511 (2006).