[difluoro(phosphono)methyl]phosphonic acid

• ChemBase编号: 167426
• 分子式: CH4F2O6P2
• 平均质量: 211.9831884
• 单一同位素质量: 211.94511755
• SMILES: OP(=O)(C(P(=O)(O)O)(F)F)O
• Canonical SMILES: FC(P(=O)(O)O)(P(=O)(O)O)F
• InChI: InChI=1S/CH4F2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)
• InChIKey: HSRBLOWVRMGXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [difluoro(phosphono)methyl]phosphonic acid
• IUPAC传统名: difluoro(phosphono)methylphosphonic acid
• 别名: P,P'-(Difluoromethylene)bisphosphonic Acid; Difluoromethylene)bis[phosphonic Acid]; (Difluoromethylene)bisphosphonic Acid; Difluoromethylenediphosphonic Acid

登记号

• CAS号: 10596-32-4
• PubChem SID: 162261559
• PubChem CID: 73182

理论计算性质

• Acid pKa: 0.015433743
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.4803276
• LogD (pH = 7.4): -6.331575
• Log P: -0.8497934
• 摩尔折射率: 28.3766 cm^3
• 极化性: 11.798776 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Thick Brown Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D445845

A phosphonic acid derivative for development of biologically active compounds.

参考文献

• Ma, Q.F., et al.: Biochemistry, 29, 1412 (1990)
• Soti, C., et al.: Eur. J. Biochem., 270, 2421 (1990)
• Barabas, O., et al.: J. Biol. Chem., 279, 42907 (1990)