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2,5-Dibromonitrobenzene
CAS: 3460-18-2 | C6H3Br2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3460-18-2
Molecular Formula:
C6H3Br2NO2
Molecular Mass:
280.90 g/mol
Names and Synonyms:
2,5-Dibromonitrobenzene
Benzene, 1,4-dibromo-2-nitro-
1,4-Dibromo-2-nitrobenzene
2,5-Dibromonitrobenzene
2,5-Dibromo-1-nitrobenzene
2-Nitro-4-bromobenzene bromide
2-Nitro-1,4-dibromobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Br)ccc1Br
InChI:
InChI=1S/C6H3Br2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
Key Properties
Melting Point
85.5 °C
CAS Common Chemistry
Density
2.37 g/cm³
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 | 280.90 g/mol | CAS Common Chemistry |
| 280.903 g/mol | RDKit | |
| 278.853052536 g/mol | RDKit | |
| Density | 2.37 g/cm³ | CAS Common Chemistry |
| 2.374 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WRGKKASJBOREMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85.5 °C | CAS Common Chemistry |
| Name | 2,5-Dibromonitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.1198000000000006 | RDKit |
| Molar Refractivity | 48.49640000000001 | RDKit |
