5-acetylfuran-3-carboxylic Acid - ≥95% , CAS No.89677-39-4

CAS: 89677-39-4 Cat. No.: A1293159 Molecular Weight: 154.12 PubChem CID: 10654434

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=CO1)C(=O)O
• IUPAC Name: 5-acetylfuran-3-carboxylic acid
• InChIKey: BGXPRUOBILDAFT-UHFFFAOYSA-N
• INCHI: 1S/C7H6O4/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3H,1H3,(H,9,10)
• Isomeric SMILES: CC(=O)C1=CC(=CO1)C(=O)O
• PubChem CID: 10654434
• Molecular Weight: 154.12

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 acids
• Alternative Parents: Furan-3-carboxylic acids Aryl alkyl ketones Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Aryl alkyl ketone - Aryl ketone - Furoic acid - Heteroaromatic compound - Ketone - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon 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: 154.120 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 154.027 Da
• Monoisotopic Mass: 154.027 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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