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Benzoic Acid, 3,5-Dibromo-2-Hydroxy-, Methyl Ester
CAS: 21702-79-4 | C8H6Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21702-79-4
Molecular Formula:
C8H6Br2O3
Molecular Mass:
309.94 g/mol
Names and Synonyms:
Benzoic Acid, 3,5-Dibromo-2-Hydroxy-, Methyl Ester
Benzoic acid, 3,5-dibromo-2-hydroxy-, methyl ester
Salicylic acid, 3,5-dibromo-, methyl ester
Methyl 3,5-dibromosalicylate
Methyl 3,5-dibromo-2-hydroxybenzoate
3,5-Dibromo-2-hydroxy-benzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(Br)cc(Br)c1O
InChI:
InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
Key Properties
Melting Point
155 °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 | 309.94 g/mol | CAS Common Chemistry |
| 309.94100000000003 g/mol | RDKit | |
| 307.868368252 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(Br)C=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KISQISIKTRRMOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-dibromo-2-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.7038000000000006 | RDKit |
| Molar Refractivity | 54.846300000000014 | RDKit |
