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Molecule
Dibenzyl Phosphate
CAS: 1623-08-1 · C14H15O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1623-08-1
- Molecular Formula
- C14H15O4P
- Molecular Mass
- 278.24 g/mol
Identifiers
CAS Registry Number
1623-08-1
SMILES
O=P(O)(OCc1ccccc1)OCc1ccccc1
InChI Key
HDFFVHSMHLDSLO-UHFFFAOYSA-N
InChI
InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)
Names and Synonyms
- Dibenzyl Phosphate Synonym
- Phosphoric acid, bis(phenylmethyl) ester Synonym
- Phosphoric acid, dibenzyl ester Synonym
- Benzyl phosphate, OP(OCH2Ph)2OH Synonym
- Dibenzylphosphoric acid Synonym
- Dibenzyl phosphate Synonym
- Dibenzyl hydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.24 g/mol | CAS Common Chemistry |
| 278.244 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(OCC=1C=CC=CC1)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HDFFVHSMHLDSLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | Dibenzyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.520400000000002 | RDKit |
| 3.5204 | RDKit | |
| Molar Refractivity | 72.28730000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 278.07079559000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 278.24 g/mol. Edit any field — others recompute live.
