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4-Bromo-1,2-Dinitrobenzene
CAS: 610-38-8 | C6H3BrN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-38-8
Molecular Formula:
C6H3BrN2O4
Molecular Mass:
247.00 g/mol
Names and Synonyms:
4-Bromo-1,2-Dinitrobenzene
Benzene, 4-bromo-1,2-dinitro-
4-Bromo-1,2-dinitrobenzene
3,4-Dinitrobromobenzene
NSC 10252
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Br)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H3BrN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H
Key Properties
Melting Point
59-59.5 °C
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 | 247.00 g/mol | CAS Common Chemistry |
| 247.004 g/mol | RDKit | |
| 245.927618676 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Br)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XNXZZFQZGVFMAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-59.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-1,2-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 | 2.265500000000001 | RDKit |
| Molar Refractivity | 47.4508 | RDKit |
