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4,7-Dibromo-2,1,3-Benzoxadiazole
CAS: 54286-63-4 | C6H2Br2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54286-63-4
Molecular Formula:
C6H2Br2N2O
Molecular Mass:
277.90 g/mol
Names and Synonyms:
4,7-Dibromo-2,1,3-Benzoxadiazole
2,1,3-Benzoxadiazole, 4,7-dibromo-
Benzofurazan, 4,7-dibromo-
4,7-Dibromo-2,1,3-benzoxadiazole
4,7-Dibromobenzofurazan
Identifiers:
SMILES:
Brc1ccc(Br)c2nonc12
InChI:
InChI=1S/C6H2Br2N2O/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H
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 | 277.90 g/mol | CAS Common Chemistry |
| 277.90299999999996 g/mol | RDKit | |
| 275.85338688400003 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(Br)C2=NON=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br2N2O/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ZUGAIWASFADONS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,7-Dibromo-2,1,3-benzoxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 2.7478 | RDKit |
| Molar Refractivity | 47.20399999999999 | RDKit |
