| Canonical Smiles | C1=CC(=CC(=C1)Br)C2=C(C=NO2)C(=O)O |
|---|---|
| IUPAC Name | 5-(3-bromophenyl)-1,2-oxazole-4-carboxylic acid |
| InChIKey | POEXJBZCKRYPAH-UHFFFAOYSA-N |
| INCHI | 1S/C10H6BrNO3/c11-7-3-1-2-6(4-7)9-8(10(13)14)5-12-15-9/h1-5H,(H,13,14) |
| Molecular Weight | 268.06 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bromobenzenes |
| Alternative Parents | Aryl bromides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Bromobenzene - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 268.060 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 266.953 Da |
| Monoisotopic Mass | 266.953 Da |
| Topological Polar Surface Area | 63.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 249.000 |
| 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 |
