1-(3,6-Dimethoxy-2-nitrophenyl)ethanone - ≥95% , CAS No.90923-05-0

CAS: 90923-05-0 Cat. No.: D1054356 Peso molecular: 225.2 PubChem CID: 14469019

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=C(C=CC(=C1[N+](=O)[O-])OC)OC
• IUPAC Name: 1-(3,6-dimethoxy-2-nitrophenyl)ethanone
• InChIKey: STWRXUFZCMNTGI-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO5/c1-6(12)9-7(15-2)4-5-8(16-3)10(9)11(13)14/h4-5H,1-3H3
• Isómeros SMILES: CC(=O)C1=C(C=CC(=C1[N+](=O)[O-])OC)OC
• PubChem CID: 14469019
• Peso molecular: 225.2

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 Dimethoxybenzenes Acetophenones Methoxyanilines Anisoles Aryl alkyl ketones Benzoyl derivatives Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Dimethoxybenzene - P-dimethoxybenzene - Acetophenone - Nitrobenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Aryl alkyl ketone - Methoxybenzene - Anisole - Nitroaromatic compound - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Ether - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - 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: 225.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 225.064 Da
• Monoisotopic Mass: 225.064 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 275.000
• 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