2,2,2,4'-Tetrafluoroacetophenone - ≥98%(GC) , CAS No.655-32-3

CAS: 655-32-3 Cat. No.: T162005 Formula: C₈H₄F₄O Molecular Weight: 192.11 Beilstein Registry Number: 1872820 EC Number: 211-509-4 PubChem CID: 69564

GRADE & PURITY ≥98%(GC)

Synonyms

1-(4-Fluorophenyl)-2,2,2trifluoroethanone | 1-(4-fluorophenyl)-2,2,2-trifluoroethanone | 4'-Fluoro-2,2,2-trifluoroacetophenone | DTXSID3060958 | NSC 158171 | 1-(4-Fluorophenyl)-2,2,2-trifluoroethan-1-one | Acetophenone, 2,2,2,4'-tetrafluoro | Acetophenone

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

2,2,2,4′-Tetrafluoroacetophenone (α,α,α,4-Tetrafluoroacetophenone, 2,2,2-trifluoro-1-(4-fluorophenyl)ethanone) is a fluorinated building block. Its enthalpy of vaporization at boiling point has been reported.

Specifications

Synonyms

1-(4-Fluorophenyl)-2,2,2trifluoroethanone | 1-(4-fluorophenyl)-2,2,2-trifluoroethanone | 4'-Fluoro-2,2,2-trifluoroacetophenone | DTXSID3060958 | NSC 158171 | 1-(4-Fluorophenyl)-2,2,2-trifluoroethan-1-one | Acetophenone, 2,2,2,4'-tetrafluoro | Acetophenone

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

508807548

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508807548

Canonical Smiles

C1=CC(=CC=C1C(=O)C(F)(F)F)F

IUPAC Name

2,2,2-trifluoro-1-(4-fluorophenyl)ethanone

InChIKey

LUKLMXJAEKXROG-UHFFFAOYSA-N

INCHI

1S/C8H4F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H

Isomeric SMILES

C1=CC(=CC=C1C(=O)C(F)(F)F)F

WGK Germany

3

PubChem CID

69564

Molecular Weight

192.11

Beilstein

1872820

Reaxy-Rn

1872824

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Alpha-haloketone - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• x_refractive_index: 1.448 (lit.)
• x_flash_point_drop_fahrenheit: 89.6 °F
• x_flash_point_drop_centigrade: 32 °C
• x_boil_point_char: 66-67 °C/34 mmHg (lit.)
• x_melt_point_char: 24-27 °C (lit.)
• Molecular Weight: 192.110 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 192.02 Da
• Monoisotopic Mass: 192.02 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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