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Molecule
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 Mass
- 96.02 g/mol
Identifiers
CAS Registry Number
993-13-5
SMILES
CP(=O)(O)O
InChI Key
YACKEPLHDIMKIO-UHFFFAOYSA-N
InChI
InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
Names and Synonyms
- Methylphosphonic Acid Common Name
- Phosphonic acid, P-methyl- Synonym
- Phosphonic acid, methyl- Synonym
- P-Methylphosphonic acid Synonym
- Methanephosphonic acid Synonym
- Methylphosphonic acid Synonym
- Dihydrogen methylphosphonate Synonym
- MPA Synonym
- NSC 119358 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.02 g/mol | CAS Common Chemistry |
| 96.02199999999999 g/mol | RDKit | |
| 96.022 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylphosphonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YACKEPLHDIMKIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108.5 °C | CAS Common Chemistry |
| Name | Methylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.20610000000000006 | RDKit |
| -0.2061 | RDKit | |
| Molar Refractivity | 17.968100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 95.99763065 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 = 96.02 g/mol. Edit any field — others recompute live.
