3-Methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid - ≥95% , CAS No.112579-43-8

CAS: 112579-43-8 Cat. No.: M1071583 Molecular Weight: 194.19 EC Number: 891-222-4 PubChem CID: 938222

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(OC2=C1C(=O)CCC2)C(=O)O
• IUPAC Name: 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
• InChIKey: ZPTMWVDSVJOEEB-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H2,1H3,(H,12,13)
• Isomeric SMILES: CC1=C(OC2=C1C(=O)CCC2)C(=O)O
• PubChem CID: 938222
• Molecular Weight: 194.19

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: Furoic acids Aryl alkyl ketones Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Furoic acid or derivatives - Furoic acid - Aryl ketone - Aryl alkyl ketone - Furan - Heteroaromatic compound - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - 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: 194.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 273.000
• 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