Back to Search
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
Names and Synonyms:
P,P,P′,P′-Tetraethyl P,P′-[1,4-Phenylenebis(Methylene)]Bis[Phosphonate]
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,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate]
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
Identifiers:
SMILES:
CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)cc1)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
Key Properties
Boiling Point
204 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
72-73 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.34 g/mol | CAS Common Chemistry |
| 378.34200000000016 g/mol | RDKit | |
| 378.136111876 g/mol | RDKit | |
| Boiling Point | 204 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| LogP | 5.218800000000005 | RDKit |
| Molar Refractivity | 95.56700000000008 | RDKit |
