5-[(4-Nitrobenzyl)oxy]-1,3-benzodioxole , CAS No.109161-83-3

CAS: 109161-83-3 Cat. No.: N1310774 PubChem CID: 5305317

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C=C(C=C2)OCC3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 5-[(4-nitrophenyl)methoxy]-1,3-benzodioxole
• InChIKey: WRKHLSYNBNPJLU-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO5/c16-15(17)11-3-1-10(2-4-11)8-18-12-5-6-13-14(7-12)20-9-19-13/h1-7H,8-9H2
• Isómeros SMILES: C1OC2=C(O1)C=C(C=C2)OCC3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 5305317

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Nitrobenzene - Nitroaromatic compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Acetal - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 273.240 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 273.064 Da
• Monoisotopic Mass: 273.064 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 337.000
• 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