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Molecule
Ammonium Benzoate
CAS: 1863-63-4 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1863-63-4
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
1863-63-4
SMILES
N.O=C(O)c1ccccc1
InChI Key
VWSRWGFGAAKTQG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
Names and Synonyms
- Ammonium Benzoate Common Name
- Benzoic acid, ammonium salt (1:1) Synonym
- Benzoic acid, ammonium salt Synonym
- Ammonium benzoate Synonym
- Vulnoc AB Synonym
- Vulnoc ABS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.15399999999997 g/mol | RDKit | |
| 139.154 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.063328528 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 = 139.15 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
