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Molecule
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
Identifiers
CAS Registry Number
54286-63-4
SMILES
Brc1ccc(Br)c2nonc12
InChI Key
ZUGAIWASFADONS-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br2N2O/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H
Names and Synonyms
- 4,7-Dibromo-2,1,3-Benzoxadiazole Systematic Name
- 2,1,3-Benzoxadiazole, 4,7-dibromo- Synonym
- Benzofurazan, 4,7-dibromo- Synonym
- 4,7-Dibromo-2,1,3-benzoxadiazole Synonym
- 4,7-Dibromobenzofurazan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.90 g/mol | CAS Common Chemistry |
| 277.90299999999996 g/mol | RDKit | |
| 277.903 g/mol | RDKit | |
| 278.911 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.85338688400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 277.90 g/mol. Edit any field — others recompute live.
