N-(5-Fluoro-4-methoxy-2-nitrophenyl)acetamide - ≥98% , CAS No.448-26-0

CAS: 448-26-0 Cat. No.: N1035871 Molecular Weight: 228.18 PubChem CID: 604094

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1[N+](=O)[O-])OC)F
• IUPAC Name: N-(5-fluoro-4-methoxy-2-nitrophenyl)acetamide
• InChIKey: HFJPRWKLPNLION-UHFFFAOYSA-N
• INCHI: 1S/C9H9FN2O4/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15/h3-4H,1-2H3,(H,11,13)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1[N+](=O)[O-])OC)F
• PubChem CID: 604094
• Molecular Weight: 228.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 M-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: M-haloacetanilides
• Alternative Parents: Nitrophenyl ethers Methoxyanilines N-acetylarylamines Anisoles Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Fluorobenzenes Aryl fluorides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organofluorides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-haloacetanilide - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - N-acetylarylamine - N-arylamide - Phenol ether - Phenoxy compound - Methoxybenzene - Nitroaromatic compound - Anisole - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl halide - Aryl fluoride - Acetamide - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Ether - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn meta-substituted with a halogen atom.
• 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

• Molecular Weight: 228.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 228.055 Da
• Monoisotopic Mass: 228.055 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 281.000
• 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