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Molecule
3-Fluoro-4-Nitrobenzoic Acid
CAS: 403-21-4 · C7H4FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 403-21-4
- Molecular Formula
- C7H4FNO4
- Molecular Mass
- 185.11 g/mol
Identifiers
CAS Registry Number
403-21-4
SMILES
O=C(O)c1ccc([N+](=O)[O-])c(F)c1
InChI Key
WVZBIQSKLXJFNX-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
Names and Synonyms
- 3-Fluoro-4-Nitrobenzoic Acid Synonym
- Benzoic acid, 3-fluoro-4-nitro- Synonym
- 3-Fluoro-4-nitrobenzoic acid Synonym
- NSC 25749 Synonym
- 4-Nitro-3-fluorobenzoic acid Synonym
- 3-Fluoro-4-nitrobenzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.11 g/mol | CAS Common Chemistry |
| 185.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(F)=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WVZBIQSKLXJFNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 3-Fluoro-4-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.4321 | RDKit |
| Molar Refractivity | 40.01370000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.012435828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 185.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4FNO4.
