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Molecule
P,P,P′,P′-Tetrakis(Phenylmethyl) (Diphosphate)
CAS: 990-91-0 · C28H28O7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 990-91-0
- Molecular Formula
- C28H28O7P2
- Molecular Mass
- 538.47 g/mol
Identifiers
CAS Registry Number
990-91-0
SMILES
O=P(OCc1ccccc1)(OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChI Key
NSBNXCZCLRBQTA-UHFFFAOYSA-N
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
Names and Synonyms
- P,P,P′,P′-Tetrakis(Phenylmethyl) (Diphosphate) Systematic Name
- Diphosphoric acid, P,P,P′,P′-tetrakis(phenylmethyl) ester Synonym
- Pyrophosphoric acid, tetrabenzyl ester Synonym
- Diphosphoric acid, tetrakis(phenylmethyl) ester Synonym
- Benzyl pyrophosphate ([(C7H7O)2PO]2O) Synonym
- P,P,P′,P′-Tetrakis(phenylmethyl) (diphosphate) Synonym
- Tetrabenzyl pyrophosphate Synonym
- Tetrabenzyl diphosphate Synonym
- Dibenzyl [[bis-(benzyloxy)phosphoryl]oxy]phosphonate Synonym
- Diphosphoric acid tetrabenzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.47 g/mol | CAS Common Chemistry |
| 538.4730000000003 g/mol | RDKit | |
| 538.473 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 |
| 8.0864 | RDKit | |
| Molar Refractivity | 141.22199999999984 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 538.131026496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 538.47 g/mol. Edit any field — others recompute live.
