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Molecule
Benzoic Acid, 4-Fluoro-, Sodium Salt (1:1)
CAS: 499-90-1 · C7H5FNaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 499-90-1
- Molecular Formula
- C7H5FNaO2
- Molecular Mass
- 163.10 g/mol
Identifiers
CAS Registry Number
499-90-1
SMILES
O=C(O)c1ccc(F)cc1.[Na]
InChI Key
PYBQYOXIYOJLHX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);
Names and Synonyms
- Benzoic Acid, 4-Fluoro-, Sodium Salt (1:1) Synonym
- Benzoic acid, 4-fluoro-, sodium salt (1:1) Synonym
- Benzoic acid, p-fluoro-, sodium salt Synonym
- Benzoic acid, 4-fluoro-, sodium salt Synonym
- Sodium p-fluorobenzoate Synonym
- Sodium 4-fluorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.10 g/mol | CAS Common Chemistry |
| 163.103 g/mol | RDKit | |
| 164.111 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=PYBQYOXIYOJLHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-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 |
| 1.19 | chempirical lib | |
| Molar Refractivity | 39.11330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.0171269 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 163.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FNaO2.
