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Ammonium Benzoate
CAS: 1863-63-4 | C7H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1863-63-4
Molecular Formula:
C7H9NO2
Molecular Weight:
139.15399999999997 g/mol
Names and Synonyms:
Ammonium Benzoate
Vulnoc ABS
Vulnoc AB
Ammonium benzoate
Benzoic acid, ammonium salt
Benzoic acid, ammonium salt (1:1)
Identifiers:
SMILES:
N.O=C(O)c1ccccc1
InChI:
InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.15399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5468 | RDKit |
| cas-melting-point | 198 °C (decomp) None | Legacy Database |
| molecular_mass | 139.15 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ammonium_benzoate None | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CC=CC1.N None | Legacy Database |
| cas-density | 1.260 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VWSRWGFGAAKTQG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ammonium benzoate None | Legacy Database |
| wikipedia-name | Ammonium benzoate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.42340000000002 | RDKit |
