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Molecule
Ammonium Salicylate
CAS: 528-94-9 · C7H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-94-9
- Molecular Formula
- C7H9NO3
- Molecular Mass
- 155.15 g/mol
Identifiers
CAS Registry Number
528-94-9
SMILES
N.O=C(O)c1ccccc1O
InChI Key
BOFZOTMTKBQRAB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3.H3N/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);1H3
Names and Synonyms
- Ammonium Salicylate Synonym
- Benzoic acid, 2-hydroxy-, ammonium salt (1:1) Synonym
- Salicylic acid, monoammonium salt Synonym
- Ammonium salicylate Synonym
- Benzoic acid, 2-hydroxy-, monoammonium salt Synonym
- Wulpyrin Synonym
- Ammonium 2-hydroxybenzoate Synonym
- Salicyl-Vasogen Synonym
- NSC 629474 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.15 g/mol | CAS Common Chemistry |
| 155.15299999999996 g/mol | RDKit | |
| 155.153 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1O.N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3.H3N/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOFZOTMTKBQRAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammonium salicylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.53 Ų | RDKit |
| LogP | 1.2524 | RDKit |
| Molar Refractivity | 40.088200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.058243148 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 = 155.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO3.
