[(dimethylamino)(ethoxy)phosphoryl]formonitrile

• ChemBase编号: 129688
• 分子式: C5H11N2O2P
• 平均质量: 162.126801
• 单一同位素质量: 162.05581423
• SMILES: N#CP(=O)(OCC)N(C)C
• Canonical SMILES: CCOP(=O)(N(C)C)C#N
• InChI: InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3
• InChIKey: PJVJTCIRVMBVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethylamino)(ethoxy)phosphoryl]formonitrile
• IUPAC传统名: tabun
• 别名: GA; Ethyl dimethylphosphoramidocyanidate; Dimethylaminoethoxy-cyanophosphine oxide; Dimethylamidoethoxyphosphoryl cyanide; Ethyl dimethylaminocyanophosphonate; Ethyl ester of dimethylphosphoroamidocyanidic acid; Ethyl phosphorodimethylamidocyanidate; Cyanodimethylaminoethoxyphosphine oxide; Dimethylaminoethodycyanophosphine oxide; EA1205; Tabun (nerve agent)

登记号

• CAS号: 77-81-6
• PubChem SID: 162223977
• PubChem CID: 6500
• CHEMBL: 1097650
• Chemspider ID: 6254
• 维基百科标题: Tabun_(nerve_agent)

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.11833716
• LogD (pH = 7.4): -0.11833716
• Log P: -0.11833716
• 摩尔折射率: 39.068 cm^3
• 极化性: 15.002865 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 9.8 g/100 g at 25 °C ; 7.2 g/100 g at 20 °C in water
• 外观: Colorless to brown liquid
• 熔点: -50°C
• 沸点: 247.5°C
• 闪点: 78 °C
• 密度: 1.0887 g/cm3 at 25 °C; 1.102 g/cm3 at 20 °C
• 蒸汽压: 0.07 mmHg (9 Pa)

安全信息

• 安全公开号: R
• 主要危害: Highly Toxic. Fires involving this chemical may result in the formation of hydrogen cyanide
• NFPA704:
  

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