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Molecule
3,5-Dibromobenzaldehyde
CAS: 56990-02-4 · C7H4Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56990-02-4
- Molecular Formula
- C7H4Br2O
- Molecular Mass
- 263.92 g/mol
Identifiers
CAS Registry Number
56990-02-4
SMILES
O=Cc1cc(Br)cc(Br)c1
InChI Key
ZLDMZIXUGCGKMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Br2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H
Names and Synonyms
- 3,5-Dibromobenzaldehyde Synonym
- Benzaldehyde, 3,5-dibromo- Synonym
- 3,5-Dibromobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.92 g/mol | CAS Common Chemistry |
| 263.916 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLDMZIXUGCGKMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 3,5-Dibromobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0241000000000007 | RDKit |
| 3.0241 | RDKit | |
| Molar Refractivity | 47.22950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 261.862888948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 263.92 g/mol. Edit any field — others recompute live.
