Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzofurans
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzofurans
Alternative Parents	Furoic acid esters Anisoles Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Furoic acid ester - Benzofuran - Furoic acid or derivatives - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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1 results found

Lot Number	Certificate Type	Date	Item
H2124087	Certificate of Analysis	Jun 11, 2024	B301266

Chemical and Physical Properties

Melt Point(°C)	59-61
Molecular Weight	220.220 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	220.074 Da
Monoisotopic Mass	220.074 Da
Topological Polar Surface Area	48.700 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	253.000
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

Solution Calculators

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Reviews

Canonical Smiles	CCOC(=O)C1=CC2=C(O1)C=CC(=C2)OC
IUPAC Name	ethyl 5-methoxy-1-benzofuran-2-carboxylate
InChIKey	IJCODAOXFYTGBS-UHFFFAOYSA-N
INCHI	1S/C12H12O4/c1-3-15-12(13)11-7-8-6-9(14-2)4-5-10(8)16-11/h4-7H,3H2,1-2H3
Isomeric SMILES	CCOC(=O)C1=CC2=C(O1)C=CC(=C2)OC
Molecular Weight	220.23
Reaxy-Rn	178103
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=178103&ln=

5-Methoxybenzofuran-2-Carboxylic Acid, Ethyl Ester - ≥95% , CAS No.50551-56-9

Specifications