4-Bromo-2,5-dimethylfuran-3-carboxylic acid - ≥97% , CAS No.857821-46-6

CAS: 857821-46-6 Cat. No.: B1018370 EC Number: 825-504-5 PubChem CID: 16768941

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(O1)C)Br)C(=O)O
• IUPAC Name: 4-bromo-2,5-dimethylfuran-3-carboxylic acid
• InChIKey: DSUSYVCPBAFOQR-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO3/c1-3-5(7(9)10)6(8)4(2)11-3/h1-2H3,(H,9,10)
• Isomeric SMILES: CC1=C(C(=C(O1)C)Br)C(=O)O
• Alternate CAS: 857821-46-6
• PubChem CID: 16768941

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 1-carboxy-2-haloaromatic compounds Aryl bromides Vinylogous halides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - 1-carboxy-2-haloaromatic compound - Furoic acid - Aryl halide - Aryl bromide - Heteroaromatic compound - Vinylogous halide - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen 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: 219.030 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.958 Da
• Monoisotopic Mass: 217.958 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 171.000
• 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