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Phenylphosphinic Acid
CAS: 1779-48-2 | C6H7O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1779-48-2
Molecular Formula:
C6H7O2P
Molecular Weight:
142.094 g/mol
Names and Synonyms:
Phenylphosphinic Acid
Phosphinic acid, P-phenyl-
Phosphinic acid, phenyl-
P-Phenylphosphinic acid
Benzenephosphinic acid
Phenylphosphinic acid
Phenylphosphonous acid
Benzenephosphonous acid
Hydroxyphenylphosphine oxide
NSC 2670
Identifiers:
SMILES:
O=[PH](O)c1ccccc1
InChI:
InChI=1S/C6H7O2P/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.01836609400002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7788999999999999 | RDKit |
| molecular_mass | 142.09 g/mol | Legacy Database |
| cas-canonical-smile | O=P(O)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=MLCHBQKMVKNBOV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 84 °C None | Legacy Database |
| cas-name | Phenylphosphinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.296300000000016 | RDKit |
