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Methyl 2,5-Dibromobenzoate
CAS: 57381-43-8 | C8H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57381-43-8
Molecular Formula:
C8H6Br2O2
Molecular Mass:
293.94 g/mol
Names and Synonyms:
Methyl 2,5-Dibromobenzoate
Benzoic acid, 2,5-dibromo-, methyl ester
Methyl 2,5-dibromobenzoate
Identifiers:
SMILES:
COC(=O)c1cc(Br)ccc1Br
InChI:
InChI=1S/C8H6Br2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
Key Properties
Melting Point
46-48 °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 | 293.94 g/mol | CAS Common Chemistry |
| 293.942 g/mol | RDKit | |
| 291.873453632 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(Br)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RBCUIRIGTNHLPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C | CAS Common Chemistry |
| Name | Methyl 2,5-dibromobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9982000000000006 | RDKit |
| Molar Refractivity | 53.181500000000014 | RDKit |
