1-Methyl-4-nitronaphthalene , CAS No.880-93-3

CAS: 880-93-3 Cat. No.: M694324 Molecular Weight: 187.19

Storage

Store at 2-8°C,Protected from light,Desiccated,Cool

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Protected from light, Desiccated, Cool

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C2=CC=CC=C12)[N+](=O)[O-]
• IUPAC Name: 1-methyl-4-nitronaphthalene
• InChIKey: FRLVKAJKOYFHKQ-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,1H3
• Isomeric SMILES: CC1=CC=C(C2=CC=CC=C12)[N+](=O)[O-]
• Alternate CAS: 880-93-3
• NSC Number: 144478
• Molecular Weight: 187.19

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: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-nitronaphthalene - Nitroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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

• Sensitivity: Light sensitive
• Molecular Weight: 187.190 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 187.063 Da
• Monoisotopic Mass: 187.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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