2-(2,4-Dinitrophenoxymethyl)oxirane , CAS No.19652-60-9

CAS: 19652-60-9 Cat. No.: D1026647 Peso molecular: 240.170 Número EC: 855-909-2

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(O1)COC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2-[(2,4-dinitrophenoxy)methyl]oxirane
• InChIKey: HQMLRVISGWALJZ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O6/c12-10(13)6-1-2-9(8(3-6)11(14)15)17-5-7-4-16-7/h1-3,7H,4-5H2
• Peso molecular: 240.170

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: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Epoxides Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Dialkyl ether - Oxirane - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Organopnictogen compound - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic 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: 240.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 240.038 Da
• Monoisotopic Mass: 240.038 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 312.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1