3-[2-(4-Fluorophenoxy)phenyl]acrylic acid , CAS No.338393-64-9

CAS: 338393-64-9 Cat. No.: F958400 Molecular Weight: 258.25 PubChem CID: 5399136

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C=CC(=O)O)OC2=CC=C(C=C2)F
• IUPAC Name: (E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
• InChIKey: BXEPYPAITBZKTN-BJMVGYQFSA-N
• INCHI: 1S/C15H11FO3/c16-12-6-8-13(9-7-12)19-14-4-2-1-3-11(14)5-10-15(17)18/h1-10H,(H,17,18)/b10-5+
• Isomeric SMILES: C1=CC=C(C(=C1)/C=C/C(=O)O)OC2=CC=C(C=C2)F
• PubChem CID: 5399136
• Molecular Weight: 258.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Coumaric acids Cinnamic acids Diarylethers Styrenes Phenoxy compounds Phenol ethers Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Cinnamic acid - Cinnamic acid or derivatives - Coumaric acid - Coumaric acid or derivatives - Diaryl ether - Phenoxy compound - Styrene - Phenol ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

• Melt Point(°C): 205-207
• Molecular Weight: 258.240 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 258.069 Da
• Monoisotopic Mass: 258.069 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1