1,4-Dimethoxy-2,3-dinitrobenzene , CAS No.6945-76-2

CAS: 6945-76-2 Cat. No.: D1349388 PubChem CID: 243223

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C(C=C1)OC)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,4-dimethoxy-2,3-dinitrobenzene
• InChIKey: XOFHMPZPXFUVBV-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O6/c1-15-5-3-4-6(16-2)8(10(13)14)7(5)9(11)12/h3-4H,1-2H3
• Isómeros SMILES: COC1=C(C(=C(C=C1)OC)[N+](=O)[O-])[N+](=O)[O-]
• CAS alternativo: 6945-76-2
• PubChem CID: 243223
• Número NSC: 52571

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Dimethoxybenzenes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Dimethoxybenzene - P-dimethoxybenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Anisole - Alkyl aryl ether - 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 - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 228.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 228.038 Da
• Monoisotopic Mass: 228.038 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 245.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6945-76-2. InChIKey XOFHMPZPXFUVBV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.