1-(4-Fluoro-5-methoxy-2-nitrophenyl)ethanone - ≥95% , CAS No.949159-96-0

CAS: 949159-96-0 Cat. No.: F972166 Peso molecular: 213.160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC(=C(C=C1[N+](=O)[O-])F)OC
• IUPAC Name: 1-(4-fluoro-5-methoxy-2-nitrophenyl)ethanone
• InChIKey: UUCBLRQJSNMHPG-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO4/c1-5(12)6-3-9(15-2)7(10)4-8(6)11(13)14/h3-4H,1-2H3
• Peso molecular: 213.160

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrophenyl ethers Acetophenones Methoxyanilines Anisoles Aryl alkyl ketones Benzoyl derivatives Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Acetophenone - Nitrobenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Benzoyl - Aryl alkyl ketone - Nitroaromatic compound - Methoxybenzene - Anisole - Fluorobenzene - Alkyl aryl ether - Halobenzene - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Organohalogen compound - Organic zwitterion - Organopnictogen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 213.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 213.044 Da
• Monoisotopic Mass: 213.044 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 265.000
• 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