2,4-Dinitro-1-naphthol - ≥90% , CAS No.605-69-6

CAS: 605-69-6 Cat. No.: D777317 Peso molecular: 234.17 Beilstein Registry Number: 6617 Número EC: 210-093-1

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2,4-dinitronaphthalen-1-ol
• InChIKey: FFRBMBIXVSCUFS-UHFFFAOYSA-N
• INCHI: 1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H
• Isómeros SMILES: C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]
• RTECS: QL3850000
• Número ONU: 3077
• Grupo de embalaje: III
• Peso molecular: 234.17
• Beilstein: 6617
• Reaxy-Rn: 2057462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2057462&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Naphthols and derivatives Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-nitronaphthalene - 2-nitronaphthalene - 1-naphthol - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descripción: 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: C-nitro compound - naphthols

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

Propiedades químicas y físicas

• Solubilidad: Very slightly soluble in benzene, ether, ethanol, insoluble in water
• Punto de fusión (°C): 139 °C
• Peso molecular: 234.160 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 234.028 Da
• Monoisotopic Mass: 234.028 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 324.000
• 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

Referencias

1. Jiayue Dong, Peizeng Yang, Deyang Kong, Yiqiang Song, Junhe Lu.  (2024)  Formation of nitrated naphthalene in the sulfate radical oxidation process in the presence of nitrite.  WATER RESEARCH,      [PMID:38574612] [10.1016/j.watres.2024.121546]