diethyl (difluoromethyl)phosphonate

• ChemBase编号: 10596
• 分子式: C5H11F2O3P
• 平均质量: 188.1096074
• 单一同位素质量: 188.04138728
• SMILES: O=P(OCC)(OCC)C(F)F
• Canonical SMILES: CCOP(=O)(C(F)F)OCC
• InChI: InChI=1S/C5H11F2O3P/c1-3-9-11(8,5(6)7)10-4-2/h5H,3-4H2,1-2H3
• InChIKey: VVFGLBKYBBUTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (difluoromethyl)phosphonate
• IUPAC传统名: diethyl difluoromethylphosphonate
• 别名: Diethyl (difluoromethyl)phosphonate; Diethyl (difluoromethane)phosphonate; P-Difluoromethylphosphonic Acid Diethyl Ester; Difluoromethylphosphonic Acid Diethyl Ester; Diethyl Difluoromethanephosphonate

登记号

• CAS号: 1478-53-1
• MDL号: MFCD00192023
• PubChem SID: 160973903
• PubChem CID: 2758305

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8387253
• LogD (pH = 7.4): 1.8387253
• Log P: 1.8387253
• 摩尔折射率: 36.0414 cm^3
• 极化性: 14.454299 Å^3
• 极化表面积: 35.53 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

• 溶解度: Dichloromethane; Methanol
• 外观: Colourless Liquid
• 沸点: 55 °C/0.5 mmHg(lit.); 95-96°C/15mm
• 闪点: >113 °C; >235.4 °F
• 密度: 1.193; 1.199 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.388(lit.)

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 96%; 98%
• 线性分子式: F2CHP(O)(OC2H5)2

详细说明

Sigma Aldrich - 411418

包装
Packaged in glass bottles

Toronto Research Chemicals - D444220

Inhibitor of bacterial phosphotriesterases and an intermediate for the synthesis of 5’-diphosphate/5’-triphosphate mimics for transcriptase and glycerol kinase inhibition.

参考文献

• Hong, S.B., et al.: J. Enz. Inhib., 13, (1998)
• Durgam, G., et al.: J. Med. Chem., 48, 4919 (1998)