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5-Bromosalicylic Acid
CAS: 89-55-4 | C7H5BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-55-4
Molecular Formula:
C7H5BrO3
Molecular Mass:
217.02 g/mol
Names and Synonyms:
5-Bromosalicylic Acid
Benzoic acid, 5-bromo-2-hydroxy-
Salicylic acid, 5-bromo-
5-Bromo-2-hydroxybenzoic acid
2-Hydroxy-5-bromobenzoic acid
5-Bromosalicylic acid
NSC 3981
NSC 52393
Identifiers:
SMILES:
O=C(O)c1cc(Br)ccc1O
InChI:
InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
Key Properties
Melting Point
169.8 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.018 g/mol | RDKit | |
| 215.94220612 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 |
| Molar Refractivity | 42.76610000000001 | RDKit |
