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Molecule
5-Bromo-2,4-Dihydroxybenzoic Acid
CAS: 7355-22-8 · C7H5BrO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7355-22-8
- Molecular Formula
- C7H5BrO4
- Molecular Mass
- 233.02 g/mol
Identifiers
CAS Registry Number
7355-22-8
SMILES
O=C(O)c1cc(Br)c(O)cc1O
InChI Key
ZRBCISXJLHZOMS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)
Names and Synonyms
- 5-Bromo-2,4-Dihydroxybenzoic Acid Synonym
- Benzoic acid, 5-bromo-2,4-dihydroxy- Synonym
- β-Resorcylic acid, 5-bromo- Synonym
- 5-Bromo-2,4-dihydroxybenzoic acid Synonym
- 2,4-Dihydroxy-5-bromobenzoic acid Synonym
- NSC 60106 Synonym
- 5-Bromo-4-hydroxysalicylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.02 g/mol | CAS Common Chemistry |
| 233.017 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=C(O)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRBCISXJLHZOMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Bromo-2,4-dihydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.5585 | RDKit |
| Molar Refractivity | 44.43090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.93712074 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 = 233.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO4.
