3-(Dimethylamino)-1-(3-nitrophenyl)propan-1-one hydrochloride - ≥95% , CAS No.63352-94-3

CAS: 63352-94-3 Cat. No.: D1043550 Molecular Weight: 258.700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CCC(=O)C1=CC(=CC=C1)[N+](=O)[O-].Cl
• IUPAC Name: 3-(dimethylamino)-1-(3-nitrophenyl)propan-1-one;hydrochloride
• InChIKey: ZFRBPOZPCGDGOU-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O3.ClH/c1-12(2)7-6-11(14)9-4-3-5-10(8-9)13(15)16;/h3-5,8H,6-7H2,1-2H3;1H
• Molecular Weight: 258.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Beta-amino ketones Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl alkyl ketone - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Organic nitro compound - C-nitro compound - Tertiary aliphatic amine - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organic zwitterion - Organopnictogen compound - Amine - Organic nitrogen compound - Hydrochloride - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 258.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 258.077 Da
• Monoisotopic Mass: 258.077 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 260.000
• 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: 2

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