| Canonical Smiles | C1=CC2=C(C=C1Cl)C=NO2 |
|---|---|
| IUPAC Name | 5-chloro-1,2-benzoxazole |
| InChIKey | LPAMQJCJSQGMHG-UHFFFAOYSA-N |
| INCHI | 1S/C7H4ClNO/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H |
| Molecular Weight | 153.56 |
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 | Organoheterocyclic compounds |
| Class | Benzisoxazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzisoxazoles |
| Alternative Parents | Benzenoids Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzisoxazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 153.560 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 152.998 Da |
| Monoisotopic Mass | 152.998 Da |
| Topological Polar Surface Area | 26.000 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 131.000 |
| 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 |
