methyl (2E)-3-(1-benzofuran-2-yl)prop-2-enoate - ≥90% , CAS No.256439-83-5

CAS: 256439-83-5 Cat. No.: M990972 Molecular Weight: 202.21 EC Number: 898-794-4 PubChem CID: 1479262

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=CC2=CC=CC=C2O1
• IUPAC Name: methyl (E)-3-(1-benzofuran-2-yl)prop-2-enoate
• InChIKey: AEIWLZWROAICTP-VOTSOKGWSA-N
• INCHI: 1S/C12H10O3/c1-14-12(13)7-6-10-8-9-4-2-3-5-11(9)15-10/h2-8H,1H3/b7-6+
• Isomeric SMILES: COC(=O)/C=C/C1=CC2=CC=CC=C2O1
• PubChem CID: 1479262
• Molecular Weight: 202.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Fatty acid esters Benzenoids Methyl esters Heteroaromatic compounds Furans Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Fatty acid ester - Benzenoid - Fatty acyl - Furan - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - 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

Data sources

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

Chemical and Physical Properties

• Molecular Weight: 202.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.063 Da
• Monoisotopic Mass: 202.063 Da
• Topological Polar Surface Area: 39.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1