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3,5-Dibromo-4-Methylbenzoic Acid
CAS: 67973-32-4 | C8H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67973-32-4
Molecular Formula:
C8H6Br2O2
Molecular Mass:
293.94 g/mol
Names and Synonyms:
3,5-Dibromo-4-Methylbenzoic Acid
Benzoic acid, 3,5-dibromo-4-methyl-
p-Toluic acid, 3,5-dibromo-
3,5-Dibromo-4-methylbenzoic acid
Identifiers:
SMILES:
Cc1c(Br)cc(C(=O)O)cc1Br
InChI:
InChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
Key Properties
Melting Point
239.5-240.5 °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(O)C1=CC(Br)=C(C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SJCBUASMFSRONS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239.5-240.5 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-4-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.2182200000000005 | RDKit |
| Molar Refractivity | 53.53830000000001 | RDKit |
