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P,P,P′,P′-Tetrakis(Phenylmethyl) (Diphosphate)
CAS: 990-91-0 | C28H28O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
990-91-0
Molecular Formula:
C28H28O7P2
Molecular Mass:
538.47 g/mol
Names and Synonyms:
P,P,P′,P′-Tetrakis(Phenylmethyl) (Diphosphate)
Diphosphoric acid, P,P,P′,P′-tetrakis(phenylmethyl) ester
Pyrophosphoric acid, tetrabenzyl ester
Diphosphoric acid, tetrakis(phenylmethyl) ester
Benzyl pyrophosphate ([(C7H7O)2PO]2O)
P,P,P′,P′-Tetrakis(phenylmethyl) (diphosphate)
Tetrabenzyl pyrophosphate
Tetrabenzyl diphosphate
Dibenzyl [[bis-(benzyloxy)phosphoryl]oxy]phosphonate
Diphosphoric acid tetrabenzyl ester
Identifiers:
SMILES:
O=P(OCc1ccccc1)(OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2
Key Properties
Melting Point
59-60 °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 | 538.47 g/mol | CAS Common Chemistry |
| 538.4730000000003 g/mol | RDKit | |
| 538.131026496 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC=1C=CC=CC1)(OCC=2C=CC=CC2)OP(=O)(OCC=3C=CC=CC3)OCC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSBNXCZCLRBQTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | P,P,P′,P′-Tetrakis(phenylmethyl) (diphosphate) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.29 Ų | RDKit |
| LogP | 8.086400000000006 | RDKit |
| Molar Refractivity | 141.22199999999984 | RDKit |
