2,2,2-trifluoroethyl 2,2,2-trifluoroacetate

• ChemBase编号: 8223
• 分子式: C4H2F6O2
• 平均质量: 196.0478992
• 单一同位素质量: 195.99589862
• SMILES: FC(F)(F)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2
• InChIKey: ZKUJOCJJXCPCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 2,2,2-trifluoroacetate
• IUPAC传统名: 2,2,2-trifluoroethyl 2,2,2-trifluoroacetate
• 别名: 2,2,2-三氟乙基 三氟乙酯; 2,2,2-三氟乙基三氟乙酯; Trifluoroacetic acid trifluoroethyl ester; 2,2,2-Trifluoroethyl 2,2,2-trifluoroethanoate; 2,2,2-Trifluoroethyl trifluoroacetate 98%; 2,2,2-Trifluoroethyl trifluoroacetate; 2,2,2-Trifluoroethyl trifluoroacetate

登记号

• CAS号: 407-38-5
• EC号: 206-985-5
• MDL号: MFCD00000418
• Beilstein号: 1783427
• PubChem SID: 24857558; 160971530
• PubChem CID: 67888

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0099733
• LogD (pH = 7.4): 2.0099733
• Log P: 2.0099733
• 摩尔折射率: 23.8731 cm^3
• 极化性: 9.062806 Å^3
• 极化表面积: 26.3 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

• 熔点: -65.5°C; -65°C
• 沸点: 54-55°C; 55 °C(lit.); 55°C
• 闪点: 0 °C; 0°C; 0°C(32°F); 32 °F
• 密度: 1.464; 1.464 g/mL at 25 °C(lit.)
• 折射率: 1.277; 1.2770; n20/D 1.277(lit.)
• 蒸汽压: 3.34 psi ( 20 °C)

安全信息

• 保存注意事项: FLAMMABLE, CORROSIVE; Highly Flammable/Corrosive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: 2924; UN2924
• 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): 2; II
• 危险公开号: 11-34
• 安全公开号: 16-26-27-36/37/39-45; 9-16-20-23-26-33-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H225-H314; H225-H314-H318
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2924 3/PG 2

产品相关信息

• 纯度: 98%; 99%
• 线性分子式: CF3CO2CH2CF3

详细说明

Apollo Scientific Ltd - PC7378

Useful acylating agent: JOC., 55, 1959 (1990)

Sigma Aldrich - 292095

包装
25 g in ampule

参考文献

• In the conversion of ketones to diazo ketones, was found to be superior to other acylating agents for activation of the ketone enolates to diazo transfer by sulfonyl azides: J. Org. Chem., 55, 1959 (1990).