| ALogP | 1.5 |
|---|
| Canonical Smiles | C1=CC=C(C(=C1)C2=CN=CO2)C(=O)O |
|---|---|
| IUPAC Name | 2-(1,3-oxazol-5-yl)benzoic acid |
| InChIKey | FFTGSVWPWKVLMS-UHFFFAOYSA-N |
| INCHI | 1S/C10H7NO3/c12-10(13)8-4-2-1-3-7(8)9-5-11-6-14-9/h1-6H,(H,12,13) |
| Isomeric SMILES | C1=CC=C(C(=C1)C2=CN=CO2)C(=O)O |
| PubChem CID | 53393791 |
| Molecular Weight | 189.17 |
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 | Oxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenyl-1,3-oxazoles |
| Alternative Parents | Benzoic acids Benzoyl derivatives Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,3-oxazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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 | 189.170 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 189.043 Da |
| Monoisotopic Mass | 189.043 Da |
| Topological Polar Surface Area | 63.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 219.000 |
| 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 |
