1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenoxy)ethanone , CAS No.137987-89-4

CAS: 137987-89-4 Cat. No.: D1280236 Molecular Weight: 289.24 EC Number: 652-370-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OCC(=O)C2=C(C=C(C=C2)O)O
• IUPAC Name: 1-(2,4-dihydroxyphenyl)-2-(4-nitrophenoxy)ethanone
• InChIKey: LXRDYFUDWUKCMP-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO6/c16-10-3-6-12(13(17)7-10)14(18)8-21-11-4-1-9(2-5-11)15(19)20/h1-7,16-17H,8H2
• Molecular Weight: 289.24

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: Nitrophenyl ethers Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Phenol ethers Phenoxy compounds Resorcinols Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Resorcinol - Phenol ether - Phenoxy compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - C-nitro compound - Organic nitro compound - Ether - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic zwitterion - 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: 289.240 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 289.059 Da
• Monoisotopic Mass: 289.059 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 374.000
• 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