2，3，5，6-Tetrafluorophenyl 2，2，2-trifluoroacetate - ≥95% , CAS No.142685-25-4

CAS: 142685-25-4 Cat. No.: T728365 Molecular Weight: 262.08 EC Number: 824-243-4 PubChem CID: 15334258

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C(=C1F)F)OC(=O)C(F)(F)F)F)F
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 2,2,2-trifluoroacetate
• InChIKey: OJLSSULCTKBVOB-UHFFFAOYSA-N
• INCHI: 1S/C8HF7O2/c9-2-1-3(10)5(12)6(4(2)11)17-7(16)8(13,14)15/h1H
• Isomeric SMILES: C1=C(C(=C(C(=C1F)F)OC(=O)C(F)(F)F)F)F
• PubChem CID: 15334258
• Molecular Weight: 262.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Fluorobenzenes Aryl fluorides Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

• Molecular Weight: 262.079 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 261.986 Da
• Monoisotopic Mass: 261.986 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• 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