| Sonrisas canónicas | C1=CC=C(C(=C1)C(=O)CBr)C(=O)O |
|---|---|
| IUPAC Name | 2-(2-bromoacetyl)benzoic acid |
| InChIKey | ZUXBPGMQEGEWHI-UHFFFAOYSA-N |
| INCHI | 1S/C9H7BrO3/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,12,13) |
| Isómeros SMILES | C1=CC=C(C(=C1)C(=O)CBr)C(=O)O |
| PubChem CID | 244026 |
| Peso molecular | 243.056 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Clase | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Benzoic acids Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aryl alkyl ketone - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxide - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Peso molecular | 243.050 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 241.958 Da |
| Monoisotopic Mass | 241.958 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 215.000 |
| 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 |
