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Molecule
Hydroxyphosphonoacetic Acid
CAS: 23783-26-8 · C2H5O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23783-26-8
- Molecular Formula
- C2H5O6P
- Molecular Mass
- 156.03 g/mol
Identifiers
CAS Registry Number
23783-26-8
SMILES
O=C(O)C(O)P(=O)(O)O
InChI Key
UTCHNZLBVKHYKC-UHFFFAOYSA-N
InChI
InChI=1S/C2H5O6P/c3-1(4)2(5)9(6,7)8/h2,5H,(H,3,4)(H2,6,7,8)
Names and Synonyms
- Hydroxyphosphonoacetic Acid Common Name
- Acetic acid, 2-hydroxy-2-phosphono- Synonym
- Glycolic acid, phosphono- Synonym
- Acetic acid, hydroxyphosphono- Synonym
- 2-Hydroxy-2-phosphonoacetic acid Synonym
- 2-Hydroxyphosphonoacetic acid Synonym
- α-Hydroxyphosphonoacetic acid Synonym
- Phosphonoglycolic acid Synonym
- Hydroxyphosphonoacetic acid Synonym
- Belcor 575 Synonym
- Phosphonohydroxyacetic acid Synonym
- 2-Hydroxyphosphonocarboxylic acid Synonym
- HPPA (scale inhibitor) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.03 g/mol | CAS Common Chemistry |
| 156.03000000000003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H5O6P/c3-1(4)2(5)9(6,7)8/h2,5H,(H,3,4)(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UTCHNZLBVKHYKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxyphosphonoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | -1.4329 | RDKit |
| Molar Refractivity | 25.68669999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 155.98237451 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 156.03 g/mol. Edit any field — others recompute live.
