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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 | COC(=O)C1=CC=CC2=C1C=CC(=C2F)O |
|---|---|
| IUPAC Name | methyl 5-fluoro-6-hydroxynaphthalene-1-carboxylate |
| InChIKey | RWVOYPPMMOPPSZ-UHFFFAOYSA-N |
| INCHI | 1S/C12H9FO3/c1-16-12(15)9-4-2-3-8-7(9)5-6-10(14)11(8)13/h2-6,14H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC=CC2=C1C=CC(=C2F)O |
| Alternate CAS | 388622-47-7 |
| PubChem CID | 24823729 |
| Molecular Weight | 220.2 |
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 | Naphthalenecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenecarboxylic acids and derivatives |
| Alternative Parents | Naphthols and derivatives O-fluorophenols 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Methyl esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | 1-naphthalenecarboxylic acid or derivatives - 2-naphthol - 2-halophenol - 2-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 220.200 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 220.054 Da |
| Monoisotopic Mass | 220.054 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 269.000 |
| 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 |