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2,6-Dibromo-4-Nitrophenol
CAS: 99-28-5 | C6H3Br2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-28-5
Molecular Formula:
C6H3Br2NO3
Molecular Mass:
296.90 g/mol
Names and Synonyms:
2,6-Dibromo-4-Nitrophenol
Phenol, 2,6-dibromo-4-nitro-
2,6-Dibromo-4-nitrophenol
4-Nitro-2,6-dibromophenol
3,5-Dibromo-4-hydroxynitrobenzene
NSC 2585
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
Key Properties
Melting Point
145 °C (decomp)
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 | 296.90 g/mol | CAS Common Chemistry |
| 296.902 g/mol | RDKit | |
| 294.84796715600004 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=WBHYZUAQCSHXCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C (decomp) | CAS Common Chemistry |
| Name | 2,6-Dibromo-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 2.8254 | RDKit |
| Molar Refractivity | 50.16120000000001 | RDKit |
