Methyl 5-Chlorofuran-2-carboxylate - ≥95% , CAS No.58235-81-7

CAS: 58235-81-7 Cat. No.: M726594 PubChem CID: 12239444

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(O1)Cl
• IUPAC Name: methyl 5-chlorofuran-2-carboxylate
• InChIKey: WXVHAUZPVNUGSJ-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClO3/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(O1)Cl
• PubChem CID: 12239444

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Aryl chlorides Methyl esters Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Aryl chloride - Aryl halide - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• 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: 160.550 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 159.993 Da
• Monoisotopic Mass: 159.993 Da
• Topological Polar Surface Area: 39.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 137.000
• 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