5-[4-(Trifluoromethyl)phenyl]furan-2-carboxylic Acid - ≥97% , CAS No.55377-78-1

CAS: 55377-78-1 Cat. No.: F701135 Molecular Weight: 256.18 EC Number: 890-483-1 PubChem CID: 2782722

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(O2)C(=O)O)C(F)(F)F
• IUPAC Name: 5-[4-(trifluoromethyl)phenyl]furan-2-carboxylic acid
• InChIKey: NFALWHMESUMVKK-UHFFFAOYSA-N
• INCHI: 1S/C12H7F3O3/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(O2)C(=O)O)C(F)(F)F
• PubChem CID: 2782722
• Molecular Weight: 256.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Furoic acids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Furoic acid or derivatives - Furoic acid - Furan - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organohalogen compound - Organic oxide - Organic oxygen compound - Organofluoride - Organooxygen compound - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 256.180 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 256.035 Da
• Monoisotopic Mass: 256.035 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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