| Sonrisas canónicas | CCOC(=O)C1=C(C(=C(C=C1)Br)O)O |
|---|---|
| IUPAC Name | ethyl 4-bromo-2,3-dihydroxybenzoate |
| InChIKey | PSZXIAXXYJBWNW-UHFFFAOYSA-N |
| INCHI | 1S/C9H9BrO4/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4,11-12H,2H2,1H3 |
| Isómeros SMILES | CCOC(=O)C1=C(C(=C(C=C1)Br)O)O |
| Peso molecular | 261.07 |
| Reaxy-Rn | 21514260 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21514260&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzoic acid esters |
| Direct Parent | m-Hydroxybenzoic acid esters |
| Alternative Parents | o-Hydroxybenzoic acid esters 4-halobenzoic acids and derivatives Salicylic acid and derivatives Benzoyl derivatives Catechols M-bromophenols O-bromophenols 1-hydroxy-4-unsubstituted benzenoids Bromobenzenes Aryl bromides Vinylogous acids Carboxylic acid esters Organobromides Organooxygen compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Salicylic acid or derivatives - 3-halophenol - 2-halophenol - 3-bromophenol - Benzoyl - 2-bromophenol - Catechol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Phenol - Bromobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. |
| External Descriptors | Not available |
| Peso molecular | 261.070 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 259.968 Da |
| Monoisotopic Mass | 259.968 Da |
| Topological Polar Surface Area | 66.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 209.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
