| Canonical Smiles | C1=CC=C(C=C1)C2=CN=C(O2)Cl |
|---|---|
| IUPAC Name | 2-chloro-5-phenyl-1,3-oxazole |
| InChIKey | RQAIEHDXUZPMBJ-UHFFFAOYSA-N |
| INCHI | 1S/C9H6ClNO/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H |
| Isomeric SMILES | C1=CC=C(C=C1)C2=CN=C(O2)Cl |
| PubChem CID | 10997626 |
| Molecular Weight | 212.05 |
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 | Azoles |
| Subclass | Oxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenyl-1,3-oxazoles |
| Alternative Parents | 2,5-disubstituted oxazoles Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,3-oxazole - 2,5-disubstituted 1,3-oxazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 179.600 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 179.014 Da |
| Monoisotopic Mass | 179.014 Da |
| Topological Polar Surface Area | 26.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 147.000 |
| 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 |
