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Molecule
Sodium Phenylphosphinate
CAS: 4297-95-4 · C6H7NaO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4297-95-4
- Molecular Formula
- C6H7NaO2P
- Molecular Mass
- 165.08 g/mol
Identifiers
CAS Registry Number
4297-95-4
SMILES
O=[PH](O)c1ccccc1.[Na]
InChI Key
NXOIWSPUTXWQSM-UHFFFAOYSA-N
InChI
InChI=1S/C6H7O2P.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5,9H,(H,7,8);
Names and Synonyms
- Sodium Phenylphosphinate Synonym
- Phosphinic acid, P-phenyl-, sodium salt (1:1) Synonym
- Phosphinic acid, phenyl-, monosodium salt Synonym
- Sodium phenylphosphinate Synonym
- Phenylphosphinic acid, sodium salt Synonym
- Sodium benzenephosphinate Synonym
- Monosodium phenylphosphonite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.08 g/mol | CAS Common Chemistry |
| 165.084 g/mol | RDKit | |
| 166.092 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7O2P.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5,9H,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=NXOIWSPUTXWQSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium phenylphosphinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.3980999999999999 | RDKit |
| 0.3981 | RDKit | |
| Molar Refractivity | 43.05030000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.008135374 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 = 165.08 g/mol. Edit any field — others recompute live.
