3'-Methoxy-2'-nitroacetophenone - ≥97% , CAS No.33852-43-6

CAS: 33852-43-6 Cat. No.: M691271 Summenformel: C₉H₉NO₄ Molekulargewicht: 195.17

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC(=O)C1=C(C(=CC=C1)OC)[N+](=O)[O-]
• IUPAC Name: 1-(3-methoxy-2-nitrophenyl)ethanone
• InChIKey: PVWNRLOVUZOZMF-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-6(11)7-4-3-5-8(14-2)9(7)10(12)13/h3-5H,1-2H3
• Isomere SMILES: CC(=O)C1=C(C(=CC=C1)OC)[N+](=O)[O-]
• Molekulargewicht: 195.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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 Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Acetophenone - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Phenol ether - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 331.9±22.0 °C at 760 mmHg
• Schmelzpunkt (°C): 128.5-129.5 °C
• Molekulargewicht: 195.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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