≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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 | CC1=CC=C(C=C1)C(=O)C(=O)O |
|---|---|
| IUPAC Name | 2-(4-methylphenyl)-2-oxoacetic acid |
| InChIKey | UIIIPQVTXBPHTI-UHFFFAOYSA-N |
| INCHI | 1S/C9H8O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5H,1H3,(H,11,12) |
| Isomeric SMILES | CC1=CC=C(C=C1)C(=O)C(=O)O |
| Alternate CAS | 7163-50-0 |
| MeSH Entry Terms | 4-methylbenzoylformic acid;para-methylbenzoylformic acid |
| Molecular Weight | 164.16 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl derivatives |
| Alternative Parents | Aryl ketones Toluenes Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoyl - Aryl ketone - Toluene - Alpha-keto acid - Keto acid - Alpha-hydroxy ketone - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 164.160 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 164.047 Da |
| Monoisotopic Mass | 164.047 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 190.000 |
| 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 |
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