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3,5-Dibromo-4-Hydroxybenzoic Acid
CAS: 3337-62-0 | C7H4Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3337-62-0
Molecular Formula:
C7H4Br2O3
Molecular Mass:
295.91 g/mol
Names and Synonyms:
3,5-Dibromo-4-Hydroxybenzoic Acid
Benzoic acid, 3,5-dibromo-4-hydroxy-
3,5-Dibromo-4-hydroxybenzoic acid
Bromoxynilbenzoic acid
Bromoxynil acid
NSC 21184
3,5-Dibromo p-hydroxy benzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
Key Properties
Melting Point
268 °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 | 295.91 g/mol | CAS Common Chemistry |
| 295.914 g/mol | RDKit | |
| 293.85271818800004 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 | RDKit |
