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2,6-Dibromo-4-Nitroaniline
CAS: 827-94-1 | C6H4Br2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
827-94-1
Molecular Formula:
C6H4Br2N2O2
Molecular Mass:
295.92 g/mol
Names and Synonyms:
2,6-Dibromo-4-Nitroaniline
Benzenamine, 2,6-dibromo-4-nitro-
Aniline, 2,6-dibromo-4-nitro-
2,6-Dibromo-4-nitrobenzenamine
2,6-Dibromo-4-nitroaniline
2,6-Dibromo-p-nitroaniline
NSC 38765
2,6-Dibromo-4-nitro-phenylamine
Identifiers:
SMILES:
Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChI:
InChI=1S/C6H4Br2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
Key Properties
Boiling Point
207 °C
CAS Common Chemistry
Melting Point
202.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 295.92 g/mol | CAS Common Chemistry |
| 295.918 g/mol | RDKit | |
| 293.863951568 g/mol | RDKit | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(Br)=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Br2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YMZIFDLWYUSZCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202.5 °C | CAS Common Chemistry |
| Name | 2,6-Dibromo-4-nitroaniline | 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 | 69.16 Ų | RDKit |
| LogP | 2.702 | RDKit |
| Molar Refractivity | 52.9088 | RDKit |
