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Molecule
Diphenyl Phosphate
CAS: 838-85-7 · C12H11O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 838-85-7
- Molecular Formula
- C12H11O4P
- Molecular Mass
- 250.19 g/mol
Identifiers
CAS Registry Number
838-85-7
SMILES
O=P(O)(Oc1ccccc1)Oc1ccccc1
InChI Key
ASMQGLCHMVWBQR-UHFFFAOYSA-N
InChI
InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
Names and Synonyms
- Diphenyl Phosphate Synonym
- Phosphoric acid, diphenyl ester Synonym
- Diphenyl phosphate Synonym
- Phenyl phosphate ((PhO)2(HO)PO) Synonym
- Diphenyl hydrogen phosphate Synonym
- NSC 6518 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.19 g/mol | CAS Common Chemistry |
| 250.19000000000003 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(OC=1C=CC=CC1)OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ASMQGLCHMVWBQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | Diphenyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.2448000000000015 | RDKit |
| 3.2448 | RDKit | |
| Molar Refractivity | 63.965300000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.039495462 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 250.19 g/mol. Edit any field — others recompute live.
