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Molecule
Propylphosphonic Acid
CAS: 4672-38-2 · C3H9O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4672-38-2
- Molecular Formula
- C3H9O3P
- Molecular Mass
- 124.08 g/mol
Identifiers
CAS Registry Number
4672-38-2
SMILES
CCCP(=O)(O)O
InChI Key
NSETWVJZUWGCKE-UHFFFAOYSA-N
InChI
InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)
Names and Synonyms
- Propylphosphonic Acid Common Name
- Phosphonic acid, P-propyl- Synonym
- Phosphonic acid, propyl- Synonym
- P-Propylphosphonic acid Synonym
- 1-Propanephosphonic acid Synonym
- 1-Propylphosphonic acid Synonym
- Propylphosphonic acid Synonym
- NIA 10656 Synonym
- Dihydrogen propylphosphonate Synonym
- Propanephosphonic acid Synonym
- PPA Synonym
- n-Propylphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.08 g/mol | CAS Common Chemistry |
| 124.07599999999996 g/mol | RDKit | |
| 124.076 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=NSETWVJZUWGCKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73.8 °C | CAS Common Chemistry |
| Name | Propylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.5740999999999998 | RDKit |
| 0.5741 | RDKit | |
| Molar Refractivity | 27.202099999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 124.028930778 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 = 124.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H9O3P.
