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Molecule
4-Bromo-3-Nitrobenzaldehyde
CAS: 163596-75-6 · C7H4BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163596-75-6
- Molecular Formula
- C7H4BrNO3
- Molecular Mass
- 230.02 g/mol
Identifiers
CAS Registry Number
163596-75-6
SMILES
O=Cc1ccc(Br)c([N+](=O)[O-])c1
InChI Key
SAFSVELFSYQXOV-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
Names and Synonyms
- 4-Bromo-3-Nitrobenzaldehyde Synonym
- Benzaldehyde, 4-bromo-3-nitro- Synonym
- 4-Bromo-3-nitrobenzaldehyde Synonym
- 4-Bromo-5-nitrobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.02 g/mol | CAS Common Chemistry |
| 230.01699999999997 g/mol | RDKit | |
| 230.017 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.1698000000000004 | RDKit |
| 2.1698 | RDKit | |
| Molar Refractivity | 46.18390000000001 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
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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
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60
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 = 230.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNO3.
