dimethyl [(dimethoxyphosphoryl)methyl]phosphonate

• ChemBase ID: 295288
• Molecular Formular: C5H14O6P2
• Molecular Mass: 232.108582
• Monoisotopic Mass: 232.02656143
• SMILES: COP(=O)(CP(=O)(OC)OC)OC
• Canonical SMILES: COP(=O)(CP(=O)(OC)OC)OC
• InChI: InChI=1S/C5H14O6P2/c1-8-12(6,9-2)5-13(7,10-3)11-4/h5H2,1-4H3
• InChIKey: XAVFZUKFLWOSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [(dimethoxyphosphoryl)methyl]phosphonate
• IUPAC Traditional name: dimethyl (dimethoxyphosphoryl)methylphosphonate
• Synonyms: Methylenediphosphonic acid tetramethyl ester; Tetramethyl methylenediphosphonate; 亚甲基二磷酸四甲酯

Database IDs

• CAS Number: 16001-93-7
• MDL Number: MFCD00014884
• Beilstein Number: 1874756
• PubChem SID: 180680819
• PubChem CID: 519206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1649157
• LogD (pH = 7.4): -0.1649157
• Log P: -0.1649157
• Molar Refractivity: 45.8077 cm^3
• Polarizability: 19.612911 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154°C/2.5mm
• Refractive Index: 1.4550

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98+%

REFERENCES

• Vinylphosphonate precursor; compare Tetraethyl methylenediphosphonate, A14532 and Tetraisopropyl methylenediphosphonate, A13484.