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Molecule
3,5-Dibromo-4-Hydroxybenzaldehyde
CAS: 2973-77-5 · C7H4Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2973-77-5
- Molecular Formula
- C7H4Br2O2
- Molecular Mass
- 279.92 g/mol
Identifiers
CAS Registry Number
2973-77-5
SMILES
O=Cc1cc(Br)c(O)c(Br)c1
InChI Key
SXRHGLQCOLNZPT-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
Names and Synonyms
- 3,5-Dibromo-4-Hydroxybenzaldehyde Synonym
- Benzaldehyde, 3,5-dibromo-4-hydroxy- Synonym
- 3,5-Dibromo-4-hydroxybenzaldehyde Synonym
- 4-Hydroxy-3,5-dibromobenzaldehyde Synonym
- NSC 72944 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.92 g/mol | CAS Common Chemistry |
| 279.91499999999996 g/mol | RDKit | |
| 279.915 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Br)=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H | CAS Common Chemistry |
| InChI Key | InChIKey=SXRHGLQCOLNZPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-4-hydroxybenzaldehyde | 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 | 2.7297000000000002 | RDKit |
| 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 | 277.857803568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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 = 279.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Br2O2.
