ethyl 2-(diethoxyphosphoryl)-2-fluoroacetate

• ChemBase编号: 7246
• 分子式: C8H16FO5P
• 平均质量: 242.1818042
• 单一同位素质量: 242.07193846
• SMILES: O=C(C(P(=O)(OCC)OCC)F)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)F
• InChI: InChI=1S/C8H16FO5P/c1-4-12-8(10)7(9)15(11,13-5-2)14-6-3/h7H,4-6H2,1-3H3
• InChIKey: FVPISMANESAJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(diethoxyphosphoryl)-2-fluoroacetate
• IUPAC传统名: ethyl 2-(diethoxyphosphoryl)-2-fluoroacetate
• 别名: 2-氟代膦-2-酰乙酸三乙脂; 2-氟-2-膦酰基乙酸三乙酯; Triethyl 2-fluoro-2-phosphonoacetate; 2-Fluoro-2-phosphonoacetic acid triethyl ester; Ethyl (diethoxyphosphonyl)(fluoro)acetate; 2-Fluoro-2-phosphonoacetic acid triethyl ester; Diethyl [(ethoxycarbonyl)fluoromethyl]phosphonate 96%; Diethyl [(ethoxycarbonyl)fluoromethyl]phosphonate; Ethyl diethylphosphonofluoroacetate; Triethyl 2-fluoro-2-phosphonoacetate; ethyl 2-(diethoxyphosphoryl)-2-fluoroacetate

登记号

• CAS号: 2356-16-3
• MDL号: MFCD00134400
• Beilstein号: 1912161
• PubChem SID: 24863330; 160970553
• PubChem CID: 2734865

理论计算性质

• Acid pKa: 16.44774
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1975211
• LogD (pH = 7.4): 1.1975211
• Log P: 1.1975211
• 摩尔折射率: 51.1198 cm^3
• 极化性: 20.897814 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 75 °C/0.01 mmHg(lit.); 75°C/0.01mm; 75°C/0.01mm
• 闪点: 163.4 °F; 73 °C; 73°C(163°F)
• 密度: 1.194; 1.194 g/mL at 25 °C(lit.)
• 折射率: 1.425; 1.4250; n20/D 1.425(lit.); n20/D 1.625
• 疏水性(logP): 1.205

安全信息

• 保存注意事项: Irritant; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥96% (GC); 95%; 96%; 97%
• 级别: technical
• 线性分子式: (C2H5O)2P(O)CH(F)CO2C2H5

详细说明

Apollo Scientific Ltd - PC4179D

Fluorinated Horner's reagent

Sigma Aldrich - 374717

包装
1, 5 g in glass bottle
Application
Reactant for:
• Diels-Alder reactions1
• Biosynthesis of terpene2
• Stereoselective synthesis of unsaturated esters, fluorides and nitriles from the reactions of aldehydes and ketones using Wadsworth-Emmons phosphonates3
• Synthesis of quinolones4
• Horner-Wadsworth-Emmons asymmetric hydration5
• Addition reactions and the subsequent application to click chemistry6
• Asymmetric intermolecular Stetter reactions7

Sigma Aldrich - 47400

Other Notes
Horner-Wittig 试剂，用于合成 α-氟-α,β-不饱和酯8,9,10
Application
Reactant for:
• Diels-Alder reactions1
• Biosynthesis of terpene2
• Stereoselective synthesis of unsaturated esters, fluorides and nitriles from the reactions of aldehydes and ketones using Wadsworth-Emmons phosphonates3
• Synthesis of quinolones4
• Horner-Wadsworth-Emmons asymmetric hydration5
• Addition reactions and the subsequent application to click chemistry6
• Asymmetric intermolecular Stetter reactions7