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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
Names and Synonyms:
Sodium Phenylphosphinate
Phosphinic acid, P-phenyl-, sodium salt (1:1)
Phosphinic acid, phenyl-, monosodium salt
Sodium phenylphosphinate
Phenylphosphinic acid, sodium salt
Sodium benzenephosphinate
Monosodium phenylphosphonite
Identifiers:
SMILES:
O=[PH](O)c1ccccc1.[Na]
InChI:
InChI=1S/C6H7O2P.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5,9H,(H,7,8);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.08 g/mol | CAS Common Chemistry |
| 165.084 g/mol | RDKit | |
| 165.008135374 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.05030000000002 | RDKit |
