diethyl(1,1,2,3,3,3-hexafluoropropyl)amine

• ChemBase编号: 94916
• 分子式: C7H11F6N
• 平均质量: 223.1593592
• 单一同位素质量: 223.07956868
• SMILES: N(CC)(CC)C(F)(F)C(C(F)(F)F)F
• Canonical SMILES: CCN(C(C(C(F)(F)F)F)(F)F)CC
• InChI: InChI=1S/C7H11F6N/c1-3-14(4-2)7(12,13)5(8)6(9,10)11/h5H,3-4H2,1-2H3
• InChIKey: BNTFCVMJHBNJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl(1,1,2,3,3,3-hexafluoropropyl)amine
• IUPAC传统名: diethyl(1,1,2,3,3,3-hexafluoropropyl)amine
• 别名: 石川试剂; Ishikawa 试剂; N,N-二乙基-1,1,2,3,3,3-六氟丙胺; Ishikawa's Reagent; N,N-Diethyl-1,1,2,3,3,3-hexafluoropropylamine 97%; N,N-Diethyl-1,1,2,3,3,3-hexafluoropropylamine, 40-50% in diglyme; N,N-Diethyl-1,1,2,3,3,3-hexafluoropropylamine; Ishikawa's Reagent; Ishikawa’s Reagent; N,N-Diethyl-1,1,2,3,3,3-hexafluoropropylamine

登记号

• CAS号: 309-88-6
• MDL号: MFCD00054683
• PubChem SID: 162081570; 24880211
• PubChem CID: 136149

理论计算性质

• Acid pKa: 15.528426
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9677773
• LogD (pH = 7.4): 2.9677773
• Log P: 2.9677773
• 摩尔折射率: 39.7709 cm^3
• 极化性: 14.381502 Å^3
• 极化表面积: 3.24 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

• 沸点: 56-57 °C(lit.); 56-57°C/58mm; 56-57°C/58mm
• 闪点: 104 °F; 14°C(57°F); 40 °C
• 密度: 1.23; 1.230; 1.230 g/mL at 25 °C(lit.)
• 折射率: 1.3500; n20/D 1.3460(lit.)

安全信息

• 保存注意事项: 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: 2920; UN2924
• 德国WGK号: 3
• 联合国危险货物等级: 3; 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-34; 11-34
• 安全公开号: 16-26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H225-H314-H318; H226-H314
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 2920 8/PG 2

产品相关信息

• 纯度: 90+%
• 线性分子式: CF3CHFCF2N(C2H5)2

详细说明

Apollo Scientific Ltd - PC2567

Active fluorinating agent see: Ishikawa, Bull. Chem.Soc. Jpn., 1979, 52, 3377

Sigma Aldrich - 564990

Application
可用于氟化反应。7
能够在不饱和醇中插入氟代(三氟甲基)亚甲基部分。
Reactant for:
• Friedel-Crafts type arylation of hydrofluorocarbons1
• Microbial hydroxylation of antibiotics2
• Electrochemical fluorination of trialkylamines and tetraalkylammonium salts3
• Fluorination of pyrethroides4Reactant for synthesis of:
• γ-Hydroxy-α-fluoro-α-trifluoromethylcarboxamide5
• Florfenicol and thiamphenicol6
包装
25 g in glass bottle
General description
GC analysis includes Et2NCF=CFCF3 (two isomers), both of which are active fluorinating agents.

参考文献

• For use in conversion, in ether or THF, of alcohols to alkyl fluorides, see: Bull. Chem. Soc. Jpn., 52, 3377 (1979); J. Fluorine Chem., 31, 135 (1986); 38, 243 (1988). Addition of NaF as a scavenger of the HF liberated in the reaction gives improved results: J. Fluorine Chem., 23, 383 (1983). Carboxylic acids are converted to acyl fluorides: Bull. Chem. Soc. Jpn., 52, 3377 (1979).
• A mixture of N,N-Diethyl-1,1,2,3,3,3-hexafluoropropylamine and N,N-Diethyl-1,2,3,3,3-pentafluoropropenamine, both of which are active fluorinating agents.