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Methylphosphonic Acid
CAS: 993-13-5 | CH5O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
993-13-5
Molecular Formula:
CH5O3P
Molecular Weight:
96.02199999999999 g/mol
Names and Synonyms:
Methylphosphonic Acid
Common Name
NSC 119358
Synonym
MPA
Synonym
Dihydrogen methylphosphonate
Synonym
Methylphosphonic acid
Synonym
Methanephosphonic acid
Synonym
P-Methylphosphonic acid
Synonym
Phosphonic acid, methyl-
Synonym
Phosphonic acid, P-methyl-
Synonym
Identifiers:
SMILES:
CP(=O)(O)O
InChI:
InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.02 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylphosphonic_acid None | Legacy Database |
| cas-canonical-smile | O=P(O)(O)C None | Legacy Database |
| cas-inchi | InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=YACKEPLHDIMKIO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108.5 °C None | Legacy Database |
| cas-name | Methylphosphonic acid None | Legacy Database |
| wikipedia-name | Methylphosphonic acid None | Legacy Database |
| LogP | -0.20610000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.02199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.99763065 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.968100000000003 | RDKit |