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Molecule
5-Bromosalicylic Acid
CAS: 89-55-4 · C7H5BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-55-4
- Molecular Formula
- C7H5BrO3
- Molecular Mass
- 217.02 g/mol
Identifiers
CAS Registry Number
89-55-4
SMILES
O=C(O)c1cc(Br)ccc1O
InChI Key
IEJOONSLOGAXNO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
Names and Synonyms
- 5-Bromosalicylic Acid Synonym
- Benzoic acid, 5-bromo-2-hydroxy- Synonym
- Salicylic acid, 5-bromo- Synonym
- 5-Bromo-2-hydroxybenzoic acid Synonym
- 2-Hydroxy-5-bromobenzoic acid Synonym
- 5-Bromosalicylic acid Synonym
- NSC 3981 Synonym
- NSC 52393 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.018 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IEJOONSLOGAXNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169.8 °C | CAS Common Chemistry |
| Name | 5-Bromosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.8528999999999995 | RDKit |
| 1.8529 | RDKit | |
| Molar Refractivity | 42.76610000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.94220612 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 |
|---|
200 ppm
180
160
140
120
100
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40
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 = 217.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO3.
