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Molecule
2-Bromo-3-Nitrobenzoic Acid
CAS: 573-54-6 · C7H4BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 573-54-6
- Molecular Formula
- C7H4BrNO4
- Molecular Mass
- 246.02 g/mol
Identifiers
CAS Registry Number
573-54-6
SMILES
O=C(O)c1cccc([N+](=O)[O-])c1Br
InChI Key
WTDJEGSXLFHZPY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
Names and Synonyms
- 2-Bromo-3-Nitrobenzoic Acid Synonym
- Benzoic acid, 2-bromo-3-nitro- Synonym
- 2-Bromo-3-nitrobenzoic acid Synonym
- NSC 9006 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.02 g/mol | CAS Common Chemistry |
| 246.01599999999996 g/mol | RDKit | |
| 246.016 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1Br)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WTDJEGSXLFHZPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | 2-Bromo-3-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 | 2.0555000000000003 | RDKit |
| 2.0555 | RDKit | |
| Molar Refractivity | 47.75570000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.932369708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 246.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNO4.
