2,2-Difluoroacetophenone - ≥97% , CAS No.395-01-7

CAS: 395-01-7 Cat. No.: D170106 Molecular Weight: 156.13 EC Number: 641-292-5

GRADE & PURITY ≥97%

Synonyms

W65 | A,A-Difluoroacetophenone | NSC118411 | NSC-118411 | Acetophenone, 2,2-difluoro | difluoroacetophenone | SY061919 | AKOS005254888 | C8H6F2O | DTXSID80960133 | Ethanone, 2,2-difluoro-1-phenyl- | BBL100593 | MFCD06246879 | EN300-316968 | 2,2-difluoroac

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

application：

Product was reported by Hartwig and coworkers in the one-pot synthesis of difluoromethylated arenes from aryl chlorides and bromides.

Specifications

Synonyms

W65 | A, A-Difluoroacetophenone | NSC118411 | NSC-118411 | Acetophenone, 2, 2-difluoro | difluoroacetophenone | SY061919 | AKOS005254888 | C8H6F2O | DTXSID80960133 | Ethanone, 2, 2-difluoro-1-phenyl- | BBL100593 | MFCD06246879 | EN300-316968 | 2, 2-difluoroac

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C(F)F
• IUPAC Name: 2,2-difluoro-1-phenylethanone
• InChIKey: OLYKCPDTXVZOQF-UHFFFAOYSA-N
• INCHI: 1S/C8H6F2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C(F)F
• WGK Germany: 3
• Molecular Weight: 156.13
• Reaxy-Rn: 1938996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1938996&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 Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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

• Solubility: Immiscible with water.
• Refractive Index: 1.4955
• Flash Point(°F): 158 °F
• Flash Point(°C): 70 °C
• Boil Point(°C): 53-54°/12mm
• Melt Point(°C): 185 - 186 ℃
• Molecular Weight: 156.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 156.039 Da
• Monoisotopic Mass: 156.039 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 139.000
• 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