2-Methyl-5-(4-trifluoromethoxy-phenyl)-furan-3-carboxylic acid - ≥98% , CAS No.672930-56-2

CAS: 672930-56-2 Cat. No.: M962972 Molecular Weight: 286.200

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(O1)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O
• IUPAC Name: 2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-carboxylic acid
• InChIKey: SDGAVBTXZGZKGJ-UHFFFAOYSA-N
• INCHI: 1S/C13H9F3O4/c1-7-10(12(17)18)6-11(19-7)8-2-4-9(5-3-8)20-13(14,15)16/h2-6H,1H3,(H,17,18)
• Molecular Weight: 286.200

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: Phenoxy compounds Phenol ethers Furan-3-carboxylic acids Heteroaromatic compounds Trihalomethanes Oxacyclic compounds Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Phenoxy compound - Furoic acid - Phenol ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Halomethane - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - 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: 286.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 286.045 Da
• Monoisotopic Mass: 286.045 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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