7-Nitro-2-tetralone - ≥95% , CAS No.122520-12-1

CAS: 122520-12-1 Cat. No.: N1058650 PubChem CID: 11321443

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1CC2=C(CC1=O)C=C(C=C2)[N+](=O)[O-]

IUPAC Name

7-nitro-3,4-dihydro-1H-naphthalen-2-one

InChIKey

BIZFHQDZRNKNAU-UHFFFAOYSA-N

INCHI

1S/C10H9NO3/c12-10-4-2-7-1-3-9(11(13)14)5-8(7)6-10/h1,3,5H,2,4,6H2

Isomere SMILES

C1CC2=C(CC1=O)C=C(C=C2)[N+](=O)[O-]

Alternative CAS-Nummer

122520-12-1

PubChem CID

11321443

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Tetralins Nitroaromatic compounds Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-nitronaphthalene - Tetralin - Nitroaromatic compound - Ketone - C-nitro compound - Organic nitro compound - Cyclic ketone - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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

• Molekulargewicht: 191.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• 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