| Canonical Smiles | C1=C(ON=C1)CCl |
|---|---|
| IUPAC Name | 5-(chloromethyl)-1,2-oxazole |
| InChIKey | OGCMYKGUHKUPCM-UHFFFAOYSA-N |
| INCHI | 1S/C4H4ClNO/c5-3-4-1-2-6-7-4/h1-2H,3H2 |
| Isomeric SMILES | C1=C(ON=C1)CCl |
| PubChem CID | 3858013 |
| Molecular Weight | 117.54 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Isoxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoxazoles |
| Alternative Parents | Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 117.530 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 116.998 Da |
| Monoisotopic Mass | 116.998 Da |
| Topological Polar Surface Area | 26.000 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 59.700 |
| 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 |
