| Sonrisas canónicas | C1=C(C=C(C(=C1C(=O)O)O)[N+](=O)[O-])Br |
|---|---|
| IUPAC Name | 5-bromo-2-hydroxy-3-nitrobenzoic acid |
| InChIKey | JNYJGSJKQMVWRL-UHFFFAOYSA-N |
| INCHI | 1S/C7H4BrNO5/c8-3-1-4(7(11)12)6(10)5(2-3)9(13)14/h1-2,10H,(H,11,12) |
| Isómeros SMILES | C1=C(C=C(C(=C1C(=O)O)O)[N+](=O)[O-])Br |
| PubChem CID | 3014622 |
| Peso molecular | 262.01 |
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 | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Salicylic acids 3-halobenzoic acids Nitrophenols Halobenzoic acids Benzoic acids Nitrobenzenes P-bromophenols Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organonitrogen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Hydroxybenzoic acid - Nitrophenol - Salicylic acid or derivatives - Salicylic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - Benzoyl - 4-halophenol - Nitroaromatic compound - 4-bromophenol - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Carboxylic acid - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Peso molecular | 262.010 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 260.927 Da |
| Monoisotopic Mass | 260.927 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 253.000 |
| 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 |
