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Molecule
3,5-Dibromobenzoic Acid
CAS: 618-58-6 · C7H4Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-58-6
- Molecular Formula
- C7H4Br2O2
- Molecular Mass
- 279.92 g/mol
Identifiers
CAS Registry Number
618-58-6
SMILES
O=C(O)c1cc(Br)cc(Br)c1
InChI Key
SFTFNJZWZHASAQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
Names and Synonyms
- 3,5-Dibromobenzoic Acid Synonym
- Benzoic acid, 3,5-dibromo- Synonym
- 3,5-Dibromobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.92 g/mol | CAS Common Chemistry |
| 279.91499999999996 g/mol | RDKit | |
| 279.915 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SFTFNJZWZHASAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | 3,5-Dibromobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.9098000000000006 | RDKit |
| 2.9098 | RDKit | |
| Molar Refractivity | 48.80130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 277.857803568 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.
External Resources
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MW = 279.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Br2O2.
