Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OCC2=CC=C(O2)C(=O)O)OC(F)(F)F
• IUPAC Name: 5-[[4-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid
• InChIKey: ZYSHLIUHCYQCIP-UHFFFAOYSA-N
• INCHI: 1S/C13H9F3O5/c14-13(15,16)21-9-3-1-8(2-4-9)19-7-10-5-6-11(20-10)12(17)18/h1-6H,7H2,(H,17,18)
• Isomeric SMILES: C1=CC(=CC=C1OCC2=CC=C(O2)C(=O)O)OC(F)(F)F
• PubChem CID: 39351861

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 Alkyl aryl ethers Heteroaromatic compounds Trihalomethanes Oxacyclic compounds Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Furoic acid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Ether - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Alkyl halide - Alkyl fluoride - 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: 302.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 302.04 Da
• Monoisotopic Mass: 302.04 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 352.000
• 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