≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC(=O)C1=CC=CC(=C1)C2=CN=CO2 |
|---|---|
| IUPAC Name | methyl 3-(1,3-oxazol-5-yl)benzoate |
| InChIKey | JKKAJBRBOVEEGT-UHFFFAOYSA-N |
| INCHI | 1S/C11H9NO3/c1-14-11(13)9-4-2-3-8(5-9)10-6-12-7-15-10/h2-7H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC=CC(=C1)C2=CN=CO2 |
| Molecular Weight | 203.2 |
| Reaxy-Rn | 25171790 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25171790&ln= |
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 | Benzoic acid esters Benzoyl derivatives Methyl esters Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,3-oxazole - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen 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 |
| Refractive Index | 1.541 |
|---|---|
| Flash Point(°C) | 168ºC |
| Boil Point(°C) | 354.2ºC at 760 mmHg |
| Melt Point(°C) | 103ºC |
| Molecular Weight | 203.190 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 203.058 Da |
| Monoisotopic Mass | 203.058 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 232.000 |
| 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 |
