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Molecule
3,5-Dibromo-4-Hydroxybenzoic Acid
CAS: 3337-62-0 · C7H4Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3337-62-0
- Molecular Formula
- C7H4Br2O3
- Molecular Mass
- 295.91 g/mol
Identifiers
CAS Registry Number
3337-62-0
SMILES
O=C(O)c1cc(Br)c(O)c(Br)c1
InChI Key
PHWAJJWKNLWZGJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
Names and Synonyms
- 3,5-Dibromo-4-Hydroxybenzoic Acid Systematic Name
- Benzoic acid, 3,5-dibromo-4-hydroxy- Synonym
- 3,5-Dibromo-4-hydroxybenzoic acid Synonym
- Bromoxynilbenzoic acid Synonym
- Bromoxynil acid Synonym
- NSC 21184 Synonym
- 3,5-Dibromo p-hydroxy benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.91 g/mol | CAS Common Chemistry |
| 295.914 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-4-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6154 | RDKit |
| Molar Refractivity | 50.46610000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 293.85271818800004 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 = 295.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Br2O3.
