Back to Search
Molecule
2-Bromo-6-Nitrobenzaldehyde
CAS: 20357-21-5 · C7H4BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20357-21-5
- Molecular Formula
- C7H4BrNO3
- Molecular Mass
- 230.02 g/mol
Identifiers
CAS Registry Number
20357-21-5
SMILES
O=Cc1c(Br)cccc1[N+](=O)[O-]
InChI Key
WRIAMYXQKSDDRP-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H
Names and Synonyms
- 2-Bromo-6-Nitrobenzaldehyde Synonym
- Benzaldehyde, 2-bromo-6-nitro- Synonym
- 2-Bromo-6-nitrobenzaldehyde 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=CC=1C(Br)=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WRIAMYXQKSDDRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Bromo-6-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
Convert
Quick conversion
MW = 230.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNO3.
