≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated Ships Normal 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)OCC2C(CC(O2)Cl)OC(=O)C3=CC=C(C=C3)C |
|---|---|
| IUPAC Name | [(2S,3R,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate |
| InChIKey | FJHSYOMVMMNQJQ-QYZOEREBSA-N |
| INCHI | 1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19+/m1/s1 |
| Isomeric SMILES | CC1=CC=C(C=C1)C(=O)OC[C@H]2[C@@H](C[C@H](O2)Cl)OC(=O)C3=CC=C(C=C3)C |
| PubChem CID | 66548352 |
| Molecular Weight | 388.85 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzoyl derivatives Toluenes Oxolanes Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - Toluene - Oxolane - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Alkyl chloride - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 388.800 g/mol |
|---|---|
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 388.108 Da |
| Monoisotopic Mass | 388.108 Da |
| Topological Polar Surface Area | 61.800 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 509.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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 |
