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Lithium Benzoate
CAS: 553-54-8 | C7H6LiO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
553-54-8
Molecular Formula:
C7H6LiO2
Molecular Weight:
129.06399999999996 g/mol
Names and Synonyms:
Lithium Benzoate
C6H5COOLi
Lithium benzoate
Benzoic acid, lithium salt
Benzoic acid, lithium salt (1:1)
Identifiers:
SMILES:
O=C(O)c1ccccc1.[Li]
InChI:
InChI=1S/C7H6O2.Li/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.06 g/mol | Legacy Database |
| cas-canonical-smile | [Li].O=C(O)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O2.Li/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9); None | Legacy Database |
| cas-inchi-key | InChIKey=FGQFWXDBSIBYLO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Lithium benzoate None | Legacy Database |
| LogP | 1.004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.06399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.05278398200002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.15530000000001 | RDKit |
