| Canonical Smiles | CCOC(=O)C1=C(COC2=CC=CC=C21)O |
|---|---|
| IUPAC Name | ethyl 3-hydroxy-2H-chromene-4-carboxylate |
| InChIKey | DDXHXXBEFRUFHF-UHFFFAOYSA-N |
| INCHI | 1S/C12H12O4/c1-2-15-12(14)11-8-5-3-4-6-10(8)16-7-9(11)13/h3-6,13H,2,7H2,1H3 |
| Isomeric SMILES | CCOC(=O)C1=C(COC2=CC=CC=C21)O |
| Molecular Weight | 220.22 |
| Reaxy-Rn | 4440522 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4440522&ln= |
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 | Organoheterocyclic compounds |
| Class | Benzopyrans |
| Subclass | 1-benzopyrans |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzopyrans |
| Alternative Parents | Alkyl aryl ethers Benzenoids Vinylogous acids Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Enols Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzopyran - Alkyl aryl ether - Benzenoid - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Enol - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
| External Descriptors | Not available |
| Molecular Weight | 220.220 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 220.074 Da |
| Monoisotopic Mass | 220.074 Da |
| Topological Polar Surface Area | 55.800 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 308.000 |
| 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 |
