[difluoro(phosphono)methyl]phosphonic acid

• ChemBase ID: 167426
• Molecular Formular: CH4F2O6P2
• Molecular Mass: 211.9831884
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: [difluoro(phosphono)methyl]phosphonic acid
• IUPAC Traditional name: difluoro(phosphono)methylphosphonic acid
• Synonyms: P,P'-(Difluoromethylene)bisphosphonic Acid; Difluoromethylene)bis[phosphonic Acid]; (Difluoromethylene)bisphosphonic Acid; Difluoromethylenediphosphonic Acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 0.015433743
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.4803276
• LogD (pH = 7.4): -6.331575
• Log P: -0.8497934
• Molar Refractivity: 28.3766 cm^3
• Polarizability: 11.798776 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Thick Brown Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D445845

A phosphonic acid derivative for development of biologically active compounds.

REFERENCES

• 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)