Back to Search
Molecule
1-Bromo-3,5-Dinitrobenzene
CAS: 18242-39-2 · C6H3BrN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18242-39-2
- Molecular Formula
- C6H3BrN2O4
- Molecular Mass
- 247.00 g/mol
Identifiers
CAS Registry Number
18242-39-2
SMILES
O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1
InChI Key
OLDMYNWXIGPOCI-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H
Names and Synonyms
- 1-Bromo-3,5-Dinitrobenzene Synonym
- Benzene, 1-bromo-3,5-dinitro- Synonym
- 1-Bromo-3,5-dinitrobenzene Synonym
- 5-Bromo-1,3-dinitrobenzene Synonym
- 3,5-Dinitrobromobenzene 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(Br)=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OLDMYNWXIGPOCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | 1-Bromo-3,5-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...
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 = 247.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrN2O4.
