Pentafluorophenyl 2-(tetrahydro-2H-pyran-4-yloxy)benzoate - ≥95% , CAS No.926921-58-6

CAS: 926921-58-6 Cat. No.: P963040 Molecular Weight: 388.29 PubChem CID: 24229517

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCC1OC2=CC=CC=C2C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-(oxan-4-yloxy)benzoate
• InChIKey: WYPMTMHPUSJKHI-UHFFFAOYSA-N
• INCHI: 1S/C18H13F5O4/c19-12-13(20)15(22)17(16(23)14(12)21)27-18(24)10-3-1-2-4-11(10)26-9-5-7-25-8-6-9/h1-4,9H,5-8H2
• Isomeric SMILES: C1COCCC1OC2=CC=CC=C2C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• PubChem CID: 24229517
• Molecular Weight: 388.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers Oxanes Aryl fluorides Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Benzenoid - Oxane - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Carboxylic acid ester - Dialkyl ether - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 388.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 388.073 Da
• Monoisotopic Mass: 388.073 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 488.000
• 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