ethyl 2,2,2-trifluoroacetate

• ChemBase编号: 8129
• 分子式: C4H5F3O2
• 平均质量: 142.0765096
• 单一同位素质量: 142.02416406
• SMILES: C(C(=O)OCC)(F)(F)F
• Canonical SMILES: CCOC(=O)C(F)(F)F
• InChI: InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
• InChIKey: STSCVKRWJPWALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2,2-trifluoroacetate
• IUPAC传统名: trifluoroethyl acetate
• 别名: 三氟醋酸乙酯; 三氟乙酸乙酯; Trifluoroacetic acid ethyl ester; Ethyl trifluoroacetate; Ethyl trifluoroacetate 99%; Ethyl trifluoroacetate; Ethyl 2,2,2-trifluoroacetate

登记号

• CAS号: 383-63-1
• EC号: 206-851-6
• MDL号: MFCD00000419
• Beilstein号: 1761411
• PubChem SID: 160971436; 24894596; 24889534
• PubChem CID: 9794

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.411685
• LogD (pH = 7.4): 1.411685
• Log P: 1.411685
• 摩尔折射率: 23.1716 cm^3
• 极化性: 8.734279 Å^3
• 极化表面积: 26.3 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

• 熔点: <-78°C; -78°C
• 沸点: 60-62 °C(lit.); 60-62°C; 60-62°C
• 闪点: -1 °C; -1°C; -1°C(30°F); 30.2 °F
• 密度: 1.192; 1.194; 1.194 g/mL at 25 °C(lit.)
• 折射率: 1.3070; 1.3072; n20/D 1.307(lit.); n20/D 1.308

安全信息

• 保存注意事项: FLAMMABLE, CORROSIVE; Flammable/Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993; UN2924
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-22-37/38-41; 11-34; R:10
• 安全公开号: 16-26-33-36/37/39-45; 9-16-26-36/39; S:9-16-29
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H315-H318-H335; H225-H314-H318
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P280-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 1993 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (GC); 97%; 99%
• 级别: puriss.
• 线性分子式: CF3COOC2H5

详细说明

MP Biomedicals - 05213862

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E50000

包装
25, 100 g in glass bottle

Sigma Aldrich - 91710

Other Notes
用于氨基酸和多肽的温和 N-三氟乙酰化1；由格氏试剂合成三氟甲基酮类化合物2

参考文献

• Esters of perfluoroalkyl carboxylic acids undergo Wittig reactions, for example with the ylide from (3-Phenylpropyl)triphenylphosphonium bromide, A12669, leading to 1-perfluoroalkyl enol ethers, which are useful precursors of various fluorinated derivatives: J. Org. Chem., 57, 3807 (1992); Org. Synth., 75, 153 (1997):
  
• Reagent for selective trifluoroacetylation of amines. Primary amines can be protected in the presence of secondary, and diamines selectively monoprotected. Primary amines can also be differentiated in terms of steric hindrance: Tetrahedron Lett., 36, 7357 (1995).