2'-Fluoro-4'-methoxyacetophenone - ≥98% , CAS No.74457-86-6

CAS: 74457-86-6 Cat. No.: F123261 Formula: FC₆H₃(OCH₃)COCH₃ Molecular Weight: 168.16 Beilstein Registry Number: 3539992 EC Number: 627-765-9

GRADE & PURITY ≥98%

Synonyms

AB01319474-02 | FT-0612336 | A19682 | 1-(2-Fluoro-4-methoxyphenyl)ethanone | 1-(2-Fluoro-4-methoxy-phenyl)-ethanone | 1-acetyl-2-fluoro-4-methoxybenzene | DTXSID30343871 | MFCD00042290 | CL8642 | 1-(2-Fluoro-4-methoxyphenyl)ethanone # | methylenechloride

Storage

Room temperature

Shipped In

Normal

Overview

Application：

2′-Fluoro-4′-methoxyacetophenone may be used in chemical synthesis

Specifications

Synonyms

AB01319474-02 | FT-0612336 | A19682 | 1-(2-Fluoro-4-methoxyphenyl)ethanone | 1-(2-Fluoro-4-methoxy-phenyl)-ethanone | 1-acetyl-2-fluoro-4-methoxybenzene | DTXSID30343871 | MFCD00042290 | CL8642 | 1-(2-Fluoro-4-methoxyphenyl)ethanone # | methylenechloride

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488190539

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190539

Canonical Smiles

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

IUPAC Name

1-(2-fluoro-4-methoxyphenyl)ethanone

InChIKey

PIRRWUMTIBFCCW-UHFFFAOYSA-N

INCHI

1S/C9H9FO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3

Isomeric SMILES

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

WGK Germany

3

Molecular Weight

168.16

Beilstein

3539992

Reaxy-Rn

3539992

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3539992&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: Acetophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenoxy compound - Methoxybenzene - Anisole - Aryl alkyl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Halobenzene - Fluorobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Ether - Organohalogen compound - Organofluoride - 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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110°(230°F)
• Boil Point(°C): 80-85°C/0.1mm
• Melt Point(°C): 50-53°C
• Molecular Weight: 168.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.059 Da
• Monoisotopic Mass: 168.059 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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