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Benzoic Acid, 3-Fluoro-, Sodium Salt (1:1)
CAS: 499-57-0 | C7H5FNaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
499-57-0
Molecular Formula:
C7H5FNaO2
Molecular Mass:
163.10 g/mol
Names and Synonyms:
Benzoic Acid, 3-Fluoro-, Sodium Salt (1:1)
Benzoic acid, 3-fluoro-, sodium salt (1:1)
Benzoic acid, m-fluoro-, sodium salt
Benzoic acid, 3-fluoro-, sodium salt
Sodium m-fluorobenzoate
Sodium 3-fluorobenzoate
Identifiers:
SMILES:
O=C(O)c1cccc(F)c1.[Na]
InChI:
InChI=1S/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);
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 | 163.10 g/mol | CAS Common Chemistry |
| 163.103 g/mol | RDKit | |
| 163.0171269 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=UOCSABLTOZMILU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-fluoro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1431 | RDKit |
| Molar Refractivity | 39.11330000000001 | RDKit |
