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Molecule
Phosphonoacetic Acid
CAS: 4408-78-0 · C2H5O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4408-78-0
- Molecular Formula
- C2H5O5P
- Molecular Mass
- 140.03 g/mol
Identifiers
CAS Registry Number
4408-78-0
SMILES
O=C(O)CP(=O)(O)O
InChI Key
XUYJLQHKOGNDPB-UHFFFAOYSA-N
InChI
InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Names and Synonyms
- Phosphonoacetic Acid Synonym
- Acetic acid, 2-phosphono- Synonym
- Acetic acid, phosphono- Synonym
- 2-Phosphonoacetic acid Synonym
- Phosphonic acid, (carboxymethyl)- Synonym
- Phosphonoacetic acid Synonym
- Phosphonacetic acid Synonym
- Fosfonet Synonym
- NSC 18205 Synonym
- (Carboxymethyl)phosphonic acid Synonym
- Fosfonoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.03 g/mol | CAS Common Chemistry |
| 140.031 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-146 °C | CAS Common Chemistry |
| Name | Phosphonoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -0.7513000000000001 | RDKit |
| -0.7513 | RDKit | |
| Molar Refractivity | 24.546899999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 139.98745989 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 = 140.03 g/mol. Edit any field — others recompute live.
