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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
Names and Synonyms:
Propylphosphonic Acid
Phosphonic acid, P-propyl-
Phosphonic acid, propyl-
P-Propylphosphonic acid
1-Propanephosphonic acid
1-Propylphosphonic acid
Propylphosphonic acid
NIA 10656
Dihydrogen propylphosphonate
Propanephosphonic acid
PPA
n-Propylphosphonic acid
Identifiers:
SMILES:
CCCP(=O)(O)O
InChI:
InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)
Key Properties
Melting Point
73.8 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.08 g/mol | CAS Common Chemistry |
| 124.07599999999996 g/mol | RDKit | |
| 124.028930778 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 |
| Molar Refractivity | 27.202099999999987 | RDKit |
