N-(5-Chloro-4-methoxy-2-nitrophenyl)acetamide - ≥95% , CAS No.160088-53-9

CAS: 160088-53-9 Cat. No.: N701086 Peso molecular: 244.64 Número EC: 660-757-3 PubChem CID: 2780653

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)NC1=CC(=C(C=C1[N+](=O)[O-])OC)Cl
• IUPAC Name: N-(5-chloro-4-methoxy-2-nitrophenyl)acetamide
• InChIKey: UDVMKRHMXJOWQA-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN2O4/c1-5(13)11-7-3-6(10)9(16-2)4-8(7)12(14)15/h3-4H,1-2H3,(H,11,13)
• Isómeros SMILES: CC(=O)NC1=CC(=C(C=C1[N+](=O)[O-])OC)Cl
• PubChem CID: 2780653
• Peso molecular: 244.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Chlorobenzenes Aryl chlorides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organochlorides 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 - Chlorobenzene - Alkyl aryl ether - Aryl halide - Aryl chloride - 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 - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 244.630 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.025 Da
• Monoisotopic Mass: 244.025 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