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

CAS: 880-93-3 Cat. No.: M694324 Formula: C₁₁H₉NO₂ Peso molecolare: 187.19

Storage

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

Shipped In

Wet ice

Specifications

Condizioni di conservazione di stoccaggio

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

Spedito in

Wet ice

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Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

CC1=CC=C(C2=CC=CC=C12)[N+](=O)[O-]

CAS alternativo

880-93-3

Numero NSC

144478

Peso molecolare

187.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Light sensitive
• Peso molecolare: 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