for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O |
|---|---|
| IUPAC Name | 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione |
| InChIKey | BSJMWHQBCZFXBR-UHFFFAOYSA-N |
| INCHI | 1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2 |
| Isomeric SMILES | C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O |
| Molecular Weight | 366.84 |
| Reaxy-Rn | 21564253 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21564253&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Naphthoquinones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthoquinones |
| Alternative Parents | Naphthols and derivatives Quinones Aryl ketones Chlorobenzenes Aryl chlorides Vinylogous acids Enols Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthoquinone - 1-naphthol - Quinone - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Vinylogous acid - Ketone - Cyclic ketone - Enol - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
| External Descriptors | Not available |
| Molecular Weight | 366.800 g/mol |
|---|---|
| XLogP3 | 5.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 366.102 Da |
| Monoisotopic Mass | 366.102 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 595.000 |
| 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 |
