| Canonical Smiles | COC(=O)C1=CC=CC2=C1C(=CC=C2)O |
|---|---|
| IUPAC Name | methyl 8-hydroxynaphthalene-1-carboxylate |
| InChIKey | DSFFPEOQMHEQIH-UHFFFAOYSA-N |
| INCHI | 1S/C12H10O3/c1-15-12(14)9-6-2-4-8-5-3-7-10(13)11(8)9/h2-7,13H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC=CC2=C1C(=CC=C2)O |
| Molecular Weight | 202.21 |
| Reaxy-Rn | 2643871 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2643871&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 | Naphthalenecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenecarboxylic acids and derivatives |
| Alternative Parents | Naphthols and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | 1-naphthalenecarboxylic acid or derivatives - 1-naphthol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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 | 202.210 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 202.063 Da |
| Monoisotopic Mass | 202.063 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 239.000 |
| 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 |
