2-Ethoxy-4-formylphenyl thiophene-2-carboxylate , CAS No.354781-43-4

CAS: 354781-43-4 Cat. No.: E1035376 PubChem CID: 3590469

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=CS2
• IUPAC Name: (2-ethoxy-4-formylphenyl) thiophene-2-carboxylate
• InChIKey: XWUSMUFRTPJYOJ-UHFFFAOYSA-N
• INCHI: 1S/C14H12O4S/c1-2-17-12-8-10(9-15)5-6-11(12)18-14(16)13-4-3-7-19-13/h3-9H,2H2,1H3
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=CS2
• PubChem CID: 3590469

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Thiophene carboxylic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Thiophene carboxylic acid or derivatives - Aryl-aldehyde - Alkyl aryl ether - Monocyclic benzene moiety - Thiophene - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Aldehyde - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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: 276.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 276.046 Da
• Monoisotopic Mass: 276.046 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• 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