diethyl (1-cyanoethyl)phosphonate

• ChemBase编号: 145281
• 分子式: C7H14NO3P
• 平均质量: 191.164721
• 单一同位素质量: 191.07112994
• SMILES: CCOP(=O)(C(C)C#N)OCC
• Canonical SMILES: CCOP(=O)(C(C#N)C)OCC
• InChI: InChI=1S/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3
• InChIKey: UMLWEPGSWQNXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (1-cyanoethyl)phosphonate
• IUPAC传统名: diethyl 1-cyanoethylphosphonate
• 别名: 二乙基(1-氰乙基)膦酸酯; (1-Cyanoethyl)phosphonic acid diethyl ester; NSC 135193; Diethyl (1-cyanoethyl)phosphonate; DIETHYL (1-CYANOETHYL)PHOSPHONATE

登记号

• CAS号: 29668-61-9
• MDL号: MFCD01457302
• PubChem SID: 24865577; 162239489
• PubChem CID: 282103

理论计算性质

• Acid pKa: 12.32482
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6996716
• LogD (pH = 7.4): 0.6996665
• Log P: 0.6996717
• 摩尔折射率: 45.569 cm^3
• 极化性: 18.22877 Å^3
• 极化表面积: 59.32 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: 140-141 °C/11 mmHg(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.085 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.432(lit.)

安全信息

• 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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: 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: 97%; 98%
• 线性分子式: CH3CH(CN)P(O)(OC2H5)2

详细说明

Sigma Aldrich - 408573

包装
5 g in glass bottle
Application
Reacant for:
• Preparation of sphingosine phosphate receptor (S1P) agonists with N-cinnamyl-β-alanine moiety1
• Preparation of benzyl- and benzoyldimethylaminopyridinones as HIV-1 reverse transcriptase inhibitors2
• Stereoselective preparation of cyano(trifluoromethyl)pentenenitriles via alkylation, followed by elimination reaction3
• Synthesis of [(methylenepiperidinyl) or (methylenepyrrolidinyl)fluorophenyl]oxazolidinone antibacterial agents4
• Horner-Wadsworth-Emmons olefination5