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Molecule
3,5-Dibromo-4-Methylbenzoic Acid
CAS: 67973-32-4 · C8H6Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67973-32-4
- Molecular Formula
- C8H6Br2O2
- Molecular Mass
- 293.94 g/mol
Identifiers
CAS Registry Number
67973-32-4
SMILES
Cc1c(Br)cc(C(=O)O)cc1Br
InChI Key
SJCBUASMFSRONS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
Names and Synonyms
- 3,5-Dibromo-4-Methylbenzoic Acid Synonym
- Benzoic acid, 3,5-dibromo-4-methyl- Synonym
- p-Toluic acid, 3,5-dibromo- Synonym
- 3,5-Dibromo-4-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.94 g/mol | CAS Common Chemistry |
| 293.942 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 |
| 3.2182 | RDKit | |
| Molar Refractivity | 53.53830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 291.873453632 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.
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MW = 293.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br2O2.
