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Molecule
5-Bromosalicylaldehyde
CAS: 1761-61-1 · C7H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1761-61-1
- Molecular Formula
- C7H5BrO2
- Molecular Mass
- 201.02 g/mol
Identifiers
CAS Registry Number
1761-61-1
SMILES
O=Cc1cc(Br)ccc1O
InChI Key
MKKSTJKBKNCMRV-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
Names and Synonyms
- 5-Bromosalicylaldehyde Synonym
- Benzaldehyde, 5-bromo-2-hydroxy- Synonym
- Salicylaldehyde, 5-bromo- Synonym
- 5-Bromo-2-hydroxybenzaldehyde Synonym
- 5-Bromosalicylaldehyde Synonym
- 2-Hydroxy-5-bromobenzaldehyde Synonym
- 4-Bromo-2-formylphenol Synonym
- 3-Bromo-6-hydroxybenzaldehyde Synonym
- NSC 7310 Synonym
- NSC 9258 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.02 g/mol | CAS Common Chemistry |
| 201.019 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Br)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=MKKSTJKBKNCMRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 5-Bromosalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9671999999999996 | RDKit |
| 1.9672 | RDKit | |
| Molar Refractivity | 41.19430000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.9472915 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 201.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO2.
