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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 | CC(C)C1=CC=CC=C1OC(C)C(=O)O |
|---|---|
| IUPAC Name | 2-(2-propan-2-ylphenoxy)propanoic acid |
| InChIKey | KJOWLMCSCDFVCH-UHFFFAOYSA-N |
| INCHI | 1S/C12H16O3/c1-8(2)10-6-4-5-7-11(10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14) |
| Isomeric SMILES | CC(C)C1=CC=CC=C1OC(C)C(=O)O |
| Molecular Weight | 208.25 |
| Reaxy-Rn | 54395554 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54395554&ln= |
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 | 2-phenoxypropionic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-phenoxypropionic acids |
| Alternative Parents | Phenoxyacetic acid derivatives Phenylpropanes Cumenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-phenoxypropionic acid - Phenoxyacetate - Phenylpropane - Cumene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid. |
| External Descriptors | Not available |
| Molecular Weight | 208.250 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 208.11 Da |
| Monoisotopic Mass | 208.11 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 213.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
