P,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate]

C16H28O6P2CAS 4546-04-7378.34 g/mol

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OPOPOOOO
Phosphonate

Properties

Molecular formula
C16H28O6P2
Molar mass
378.34 g/mol
Exact mass
378.1361 Da
Melting point
72–73 °C
Boiling point
204 °C (at 2 Torr)
logP
5.22Crippen estimate
Polar surface area
71.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
12

Hazards

Warning
Irritant (GHS07)

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4546-04-7
SMILES
CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)cc1)OCC
InChIKey
XTKQUBKFKSHRPS-UHFFFAOYSA-N
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

Weigh it out

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Names and synonyms

17 names · show all
  • Phosphonic acid, P,P′-[1,4-phenylenebis(methylene)]bis-, P,P,P′,P′-tetraethyl ester
  • Phosphonic acid, (p-phenylenedimethylene)di-, tetraethyl ester
  • Phosphonic acid, [1,4-phenylenebis(methylene)]bis-, tetraethyl ester
  • p-Xylylenebis(diethyl phosphonate)
  • p-Bis(diethylphosphono)xylene
  • Tetraethyl p-xylylenediphosphonate
  • Tetraethyl p-xylylenebis(phosphonate)
  • 1,4-Xylenebis(diethylphosphonate)
  • p-Xylenebis(diethyl phosphonate)
  • Tetraethyl [1,4-phenylenebis(methylene)]bisphosphonate
  • NSC 203064
  • Tetraethyl α,α′-p-xylenediphosphonate
  • 1,4-Bis(diethoxyphosphinylmethyl)benzene
  • Tetraethyl 1,4-phenylenebis(methylene)diphosphonate
  • 1,4-Bis(diethoxyphosphorylmethyl)benzene
  • [4-(Diethoxy-phosphorylmethyl)-benzyl]-phosphonic acid diethyl ester
  • Phosphonic acid, P,P'-(1,4-phenylenebis(methylene))bis-, P,P,P',P'-tetraethyl ester

Work with P,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate]

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tetraethyl ((1,1'-biphenyl)-4,4'-diylbis(methylene))bis(phosphonate)17919-34-588 % similar Diethyl P-(phenylmethyl)phosphonate1080-32-685 % similar Diethyl P-[(4-methylphenyl)methyl]phosphonate3762-25-282 % similar Diethyl (4-aminobenzyl)phosphonate20074-79-779 % similar Diethyl P-((4-bromophenyl)methyl)phosphonate38186-51-579 % similar Diethyl 4-chlorobenzylphosphonate39225-17-779 % similar Diethyl P-[(4-fluorophenyl)methyl]phosphonate63909-58-079 % similar Diethyl P-((4-methoxyphenyl)methyl)phosphonate1145-93-377 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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