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Molecule
P,P,P′,P′-Tetraethyl P,P′-[1,4-Phenylenebis(Methylene)]Bis[Phosphonate]
CAS: 4546-04-7 · C16H28O6P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4546-04-7
- Molecular Formula
- C16H28O6P2
- Molecular Mass
- 378.34 g/mol
Identifiers
CAS Registry Number
4546-04-7
SMILES
CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)cc1)OCC
InChI Key
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
Names and Synonyms
- P,P,P′,P′-Tetraethyl P,P′-[1,4-Phenylenebis(Methylene)]Bis[Phosphonate] Systematic Name
- Phosphonic acid, P,P′-[1,4-phenylenebis(methylene)]bis-, P,P,P′,P′-tetraethyl ester Synonym
- Phosphonic acid, (p-phenylenedimethylene)di-, tetraethyl ester Synonym
- Phosphonic acid, [1,4-phenylenebis(methylene)]bis-, tetraethyl ester Synonym
- P,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate] Synonym
- p-Xylylenebis(diethyl phosphonate) Synonym
- p-Bis(diethylphosphono)xylene Synonym
- Tetraethyl p-xylylenediphosphonate Synonym
- Tetraethyl p-xylylenebis(phosphonate) Synonym
- 1,4-Xylenebis(diethylphosphonate) Synonym
- p-Xylenebis(diethyl phosphonate) Synonym
- Tetraethyl [1,4-phenylenebis(methylene)]bisphosphonate Synonym
- NSC 203064 Synonym
- Tetraethyl α,α′-p-xylenediphosphonate Synonym
- 1,4-Bis(diethoxyphosphinylmethyl)benzene Synonym
- Tetraethyl 1,4-phenylenebis(methylene)diphosphonate Synonym
- 1,4-Bis(diethoxyphosphorylmethyl)benzene Synonym
- [4-(Diethoxy-phosphorylmethyl)-benzyl]-phosphonic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.34 g/mol | CAS Common Chemistry |
| 378.34200000000016 g/mol | RDKit | |
| 378.342 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(C=C1)CP(=O)(OCC)OCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XTKQUBKFKSHRPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-73 °C | CAS Common Chemistry |
| Name | P,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate] | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.06000000000002 Ų | RDKit |
| 71.06 Ų | RDKit | |
| LogP | 5.218800000000005 | RDKit |
| 5.2188 | RDKit | |
| Molar Refractivity | 95.56700000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 378.136111876 g/mol | RDKit |
| Boiling Point | 204 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 378.34 g/mol. Edit any field — others recompute live.
