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Molecule
5-Bromo-2-Nitrobenzaldehyde
CAS: 20357-20-4 · C7H4BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20357-20-4
- Molecular Formula
- C7H4BrNO3
- Molecular Mass
- 230.02 g/mol
Identifiers
CAS Registry Number
20357-20-4
SMILES
O=Cc1cc(Br)ccc1[N+](=O)[O-]
InChI Key
UFRVBZVJVRHSNR-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H
Names and Synonyms
- 5-Bromo-2-Nitrobenzaldehyde Synonym
- Benzaldehyde, 5-bromo-2-nitro- Synonym
- 5-Bromo-2-nitrobenzaldehyde Synonym
- 2-Nitro-5-bromobenzaldehyde Synonym
- NSC 107452 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.02 g/mol | CAS Common Chemistry |
| 230.017 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Br)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=UFRVBZVJVRHSNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C @ Solvent: Benzene, Cyclohexane | CAS Common Chemistry |
| Name | 5-Bromo-2-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.1698000000000004 | RDKit |
| 2.1698 | RDKit | |
| Molar Refractivity | 46.1839 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.937455088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 230.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNO3.
