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Molecule
3,5-Dibromosalicylaldehyde
CAS: 90-59-5 · C7H4Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-59-5
- Molecular Formula
- C7H4Br2O2
- Molecular Mass
- 279.92 g/mol
Identifiers
CAS Registry Number
90-59-5
SMILES
O=Cc1cc(Br)cc(Br)c1O
InChI Key
JHZOXYGFQMROFJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
Names and Synonyms
- 3,5-Dibromosalicylaldehyde Synonym
- Benzaldehyde, 3,5-dibromo-2-hydroxy- Synonym
- Salicylaldehyde, 3,5-dibromo- Synonym
- 3,5-Dibromo-2-hydroxybenzaldehyde Synonym
- Dalyde Synonym
- 3,5-Dibromosalicylaldehyde Synonym
- 2-Hydroxy-3,5-dibromobenzaldehyde Synonym
- NSC 6221 Synonym
- 1-Formyl-2-hydroxy-3,5-dibromobenzene Synonym
- 4,6-Dibromo-2-formylphenol Synonym
- 2,4-Dibromo-6-formylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.92 g/mol | CAS Common Chemistry |
| 279.915 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(Br)C=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H | CAS Common Chemistry |
| InChI Key | InChIKey=JHZOXYGFQMROFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 3,5-Dibromosalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.7297 | RDKit |
| Molar Refractivity | 48.89430000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 277.85780356799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 279.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Br2O2.
