5-Nitronaphthalene-2,3-diol - ≥97% , CAS No.77542-54-2

CAS: 77542-54-2 Cat. No.: N1054210 Molecular Weight: 205.17 PubChem CID: 11052758

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=CC(=C(C=C2C(=C1)[N+](=O)[O-])O)O
• IUPAC Name: 5-nitronaphthalene-2,3-diol
• InChIKey: LDYYFPIQYNIWIW-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO4/c12-9-4-6-2-1-3-8(11(14)15)7(6)5-10(9)13/h1-5,12-13H
• Isomeric SMILES: C1=CC2=CC(=C(C=C2C(=C1)[N+](=O)[O-])O)O
• PubChem CID: 11052758
• Molecular Weight: 205.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Naphthols and derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-nitronaphthalene - 2-naphthol - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 205.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 205.038 Da
• Monoisotopic Mass: 205.038 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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