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Molecule
Disodium Phenyl Phosphate
CAS: 3279-54-7 · C6H7Na2O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3279-54-7
- Molecular Formula
- C6H7Na2O4P
- Molecular Mass
- 220.07 g/mol
Identifiers
CAS Registry Number
3279-54-7
SMILES
O=P(O)(O)Oc1ccccc1.[Na].[Na]
InChI Key
GRJDUUGBTBXOHL-UHFFFAOYSA-N
InChI
InChI=1S/C6H7O4P.2Na/c7-11(8,9)10-6-4-2-1-3-5-6;;/h1-5H,(H2,7,8,9);;
Names and Synonyms
- Disodium Phenyl Phosphate Common Name
- Phosphoric acid, monophenyl ester, disodium salt Synonym
- Phosphoric acid, monophenyl ester, sodium salt (1:2) Synonym
- Disodium phenyl phosphate Synonym
- Phenyl disodium orthophosphate Synonym
- Phenyldisodium phosphate Synonym
- Phenylphosphate disodium salt Synonym
- Disodium monophenyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.07 g/mol | CAS Common Chemistry |
| 220.07200000000003 g/mol | RDKit | |
| 220.072 g/mol | RDKit | |
| 222.088 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7O4P.2Na/c7-11(8,9)10-6-4-2-1-3-5-6;;/h1-5H,(H2,7,8,9);; | CAS Common Chemistry |
| InChI Key | InChIKey=GRJDUUGBTBXOHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium phenyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.39649999999999996 | RDKit |
| 0.3965 | RDKit | |
| Molar Refractivity | 50.62210000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.987733894 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 220.07 g/mol. Edit any field — others recompute live.
