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Molecule
Benzoic Acid, 3,5-Dibromo-2-Hydroxy-, Methyl Ester
CAS: 21702-79-4 · C8H6Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21702-79-4
- Molecular Formula
- C8H6Br2O3
- Molecular Mass
- 309.94 g/mol
Identifiers
CAS Registry Number
21702-79-4
SMILES
COC(=O)c1cc(Br)cc(Br)c1O
InChI Key
KISQISIKTRRMOX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
Names and Synonyms
- Benzoic Acid, 3,5-Dibromo-2-Hydroxy-, Methyl Ester Synonym
- Benzoic acid, 3,5-dibromo-2-hydroxy-, methyl ester Synonym
- Salicylic acid, 3,5-dibromo-, methyl ester Synonym
- Methyl 3,5-dibromosalicylate Synonym
- Methyl 3,5-dibromo-2-hydroxybenzoate Synonym
- 3,5-Dibromo-2-hydroxy-benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.94 g/mol | CAS Common Chemistry |
| 309.94100000000003 g/mol | RDKit | |
| 309.941 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 |
| 2.7038 | RDKit | |
| Molar Refractivity | 54.846300000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 307.868368252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 309.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br2O3.
