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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 Mass:
139.15 g/mol
Names and Synonyms:
Ammonium Benzoate
Benzoic acid, ammonium salt (1:1)
Benzoic acid, ammonium salt
Ammonium benzoate
Vulnoc AB
Vulnoc ABS
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
Key Properties
Melting Point
198 °C (decomp)
CAS Common Chemistry
Density
1.26 g/cm³
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 | 139.15 g/mol | CAS Common Chemistry |
| 139.15399999999997 g/mol | RDKit | |
| 139.063328528 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.260 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_benzoate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1.N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWSRWGFGAAKTQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C (decomp) | CAS Common Chemistry |
| Name | Ammonium benzoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.3 Ų | RDKit |
| LogP | 1.5468 | RDKit |
| Molar Refractivity | 38.42340000000002 | RDKit |
