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Molecule
1-Bromo-2,4-Dinitrobenzene
CAS: 584-48-5 · C6H3BrN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 584-48-5
- Molecular Formula
- C6H3BrN2O4
- Molecular Mass
- 247.00 g/mol
Identifiers
CAS Registry Number
584-48-5
SMILES
O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
InChI Key
PBOPJYORIDJAFE-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Names and Synonyms
- 1-Bromo-2,4-Dinitrobenzene Systematic Name
- Benzene, 1-bromo-2,4-dinitro- Synonym
- 1-Bromo-2,4-dinitrobenzene Synonym
- 2,4-Dinitrobromobenzene Synonym
- 4-Bromo-1,3-dinitrobenzene Synonym
- o,p-Dinitrophenyl bromide Synonym
- 2,4-Dinitrophenyl bromide Synonym
- 6-Bromo-1,3-dinitrobenzene Synonym
- NSC 3808 Synonym
- 2-Bromo-1,5-dinitrobenzene Synonym
- 2,4-Nitrophenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.00 g/mol | CAS Common Chemistry |
| 247.004 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Br)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PBOPJYORIDJAFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 1-Bromo-2,4-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.2655000000000003 | RDKit |
| 2.2655 | RDKit | |
| Molar Refractivity | 47.4508 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.927618676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 247.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrN2O4.
