diethyl ({4-[(diethoxyphosphoryl)methyl]phenyl}methyl)phosphonate

• ChemBase ID: 75009
• Molecular Formular: C16H28O6P2
• Molecular Mass: 378.337442
• Monoisotopic Mass: 378.13611188
• SMILES: P(=O)(OCC)(Cc1ccc(cc1)CP(=O)(OCC)OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)CP(=O)(OCC)OCC)OCC
• InChI: InChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-9-11-16(12-10-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3
• InChIKey: XTKQUBKFKSHRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl ({4-[(diethoxyphosphoryl)methyl]phenyl}methyl)phosphonate
• IUPAC Traditional name: diethyl {4-[(diethoxyphosphoryl)methyl]phenyl}methylphosphonate
• Synonyms: Tetraethyl-p-xylylenebisphosphonate; 1,4-Bis(diethylphosphono)dimethylbenzene 98%; p-Bis(diethoxyphosphono)xylene; 对二甲苯二磷酸四乙酯

Database IDs

• CAS Number: 4546-04-7
• MDL Number: MFCD00671576
• PubChem SID: 162039927
• PubChem CID: 78303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7111323
• LogD (pH = 7.4): 2.7111323
• Log P: 2.7111323
• Molar Refractivity: 94.6944 cm^3
• Polarizability: 38.139526 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant