diethyl (3-cyano-2-methylprop-2-en-1-yl)phosphonate

• ChemBase编号: 141794
• 分子式: C9H16NO3P
• 平均质量: 217.202001
• 单一同位素质量: 217.08678001
• SMILES: CCOP(=O)(C/C(=C/C#N)/C)OCC
• Canonical SMILES: CCOP(=O)(C/C(=C/C#N)/C)OCC
• InChI: InChI=1S/C9H16NO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,8H2,1-3H3
• InChIKey: OPUURRZDCJCVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (3-cyano-2-methylprop-2-en-1-yl)phosphonate; diethyl [(2E)-3-cyano-2-methylprop-2-en-1-yl]phosphonate
• IUPAC传统名: diethyl 3-cyano-2-methylprop-2-en-1-ylphosphonate; diethyl (2E)-3-cyano-2-methylprop-2-en-1-ylphosphonate
• 别名: Diethyl (3-cyano-2-methylallyl)phosphonate; P-(3-Cyano-2-methyl-2-propen-1-yl)phosphonic Acid Diethyl Ester; 4-(Diethylphosphono)-3-methyl-2-butenenitrile, E/Z mixture

登记号

• CAS号: 87549-50-6
• MDL号: MFCD09840460
• Beilstein号: 2363116
• PubChem SID: 162236028
• PubChem CID: 11806126

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3463445
• LogD (pH = 7.4): 1.3463445
• Log P: 1.3463445
• 摩尔折射率: 55.5032 cm^3
• 极化性: 21.627653 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

• 溶解度: Acetonitrile; Chloroform; Dichloromethane
• 外观: Colourless Thick Oil
• 沸点: 118-120°C@0.2mmHg

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥97%; ≥97.0% (sum of isomers)
• Empirical Formula (Hill Notation): C9H16NO3P