diethyl (2-cyanoethyl)phosphonate

• ChemBase编号: 150051
• 分子式: C7H14NO3P
• 平均质量: 191.164721
• 单一同位素质量: 191.07112994
• SMILES: CCOP(=O)(CCC#N)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCC#N
• InChI: InChI=1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3
• InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (2-cyanoethyl)phosphonate
• IUPAC传统名: diethyl 2-cyanoethylphosphonate
• 别名: (2-氰乙基)-膦酸二乙酯; 二乙基(2-氰乙基)膦酸酯; 3-(Diethylphosphono)propionitrile; NSC 43781; NSC 74863; (2-Cyanoethyl)-phosphonic acid diethyl ester; Diethyl (2-cyanoethyl)phosphonate

登记号

• CAS号: 10123-62-3
• EC号: 233-327-4
• MDL号: MFCD00013825
• PubChem SID: 24879203; 162244213
• PubChem CID: 82369

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.31306273
• LogD (pH = 7.4): 0.31306273
• Log P: 0.31306273
• 摩尔折射率: 45.5269 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: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 110 °C/0.1 mmHg(lit.)
• 密度: 1.08 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4380(lit.)

安全信息

• RTECS编号: KI6650000
• 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: 95%
• 线性分子式: NC(CH2)2P(O)(OC2H5)2

详细说明

Sigma Aldrich - 551163

包装
1, 5 g in glass bottle
Application
Reactant for:
• Heteroatom-directed alkyl cyanation of alkynes1
• Use as a fluorescent substrate for carbon-phosphorous lyase2
• Microwave-assisted cleavage of phosphate, phosphonate, and phorphoramide esters3
• Amination and stereoselective olefination for synthesis of HIV-1 antivirals4Reactant for synthesis of:
• Base-catalyzed stereospecific anti-Markovnikov addition reactants5
• Lipophilic oxoamides with activity against phospholipase A26
• Triose phosphate isomerase of muscle inhibitors7