2-Chloro-4′-fluoroacetophenone - ≥98%(GC) , CAS No.456-04-2

CAS: 456-04-2 Cat. No.: C138866 Molecular Weight: 172.58 Beilstein Registry Number: 637860 EC Number: 207-256-4

GRADE & PURITY ≥98%(GC)

Synonyms

(Z)-3''-hydroxy-3,4,4'',5-tetramethoxystilbene | Z104478978 | .alpha.-Chloro-para-fluoroacetophenone | 2-Chloro-1-(4-fluorophenyl)ethanone | 2-Chloro-1-(4-fluoro-phenyl)-ethanone | 2-chloro-1-(4-fluorophenyl)-ethanone | BRN 0637860 | Lead, granules | .Alp

Storage

Room temperature

Shipped In

Normal

Overview

2-Chloro-4′-fluoroacetophenone on condensation with N-methyl-4-(methylthio)benzamidine yields 1-methyl-2-(4-methylthio)phenyl-4-(4-fluoro)phenylimidazole
It was used in the synthesis of S-(phenacyl)glutathiones and 2-[3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-1-(4-fluorophenyl)ethanone.

Specifications

Synonyms

(Z)-3''-hydroxy-3, 4, 4'', 5-tetramethoxystilbene | Z104478978 | .alpha.-Chloro-para-fluoroacetophenone | 2-Chloro-1-(4-fluorophenyl)ethanone | 2-Chloro-1-(4-fluoro-phenyl)-ethanone | 2-chloro-1-(4-fluorophenyl)-ethanone | BRN 0637860 | Lead, granules | .Alp

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488187639
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187639
• Canonical Smiles: C1=CC(=CC=C1C(=O)CCl)F
• IUPAC Name: 2-chloro-1-(4-fluorophenyl)ethanone
• InChIKey: UJZWJOQRSMOFMA-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC=C1C(=O)CCl)F
• WGK Germany: 3
• RTECS: AM6550000
• Molecular Weight: 172.58
• Beilstein: 637860
• Reaxy-Rn: 637860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=637860&ln=

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-chloroketones Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-chloroketone - Alpha-haloketone - Organohalogen compound - Organic oxide - Alkyl halide - Organochloride - Organofluoride - Alkyl chloride - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 247 °C
• Melt Point(°C): 50 °C
• Molecular Weight: 172.580 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 172.009 Da
• Monoisotopic Mass: 172.009 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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