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4-Bromo-3-Nitrobenzaldehyde
CAS: 163596-75-6 | C7H4BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163596-75-6
Molecular Formula:
C7H4BrNO3
Molecular Mass:
230.02 g/mol
Names and Synonyms:
4-Bromo-3-Nitrobenzaldehyde
Benzaldehyde, 4-bromo-3-nitro-
4-Bromo-3-nitrobenzaldehyde
4-Bromo-5-nitrobenzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Br)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
Key Properties
Melting Point
106 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.02 g/mol | CAS Common Chemistry |
| 230.01699999999997 g/mol | RDKit | |
| 228.937455088 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(Br)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SAFSVELFSYQXOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Bromo-3-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 |
| LogP | 2.1698000000000004 | RDKit |
| Molar Refractivity | 46.18390000000001 | RDKit |
