1,3,5-Tris(4-nitrophenoxy)benzene - ≥98% , CAS No.102852-91-5

CAS: 102852-91-5 Cat. No.: T1028030 PubChem CID: 21185050

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)OC3=CC=C(C=C3)[N+](=O)[O-])OC4=CC=C(C=C4)[N+](=O)[O-]
• IUPAC Name: 1,3,5-tris(4-nitrophenoxy)benzene
• InChIKey: DXYUVOVIDRJKFE-UHFFFAOYSA-N
• INCHI: 1S/C24H15N3O9/c28-25(29)16-1-7-19(8-2-16)34-22-13-23(35-20-9-3-17(4-10-20)26(30)31)15-24(14-22)36-21-11-5-18(6-12-21)27(32)33/h1-15H
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)OC3=CC=C(C=C3)[N+](=O)[O-])OC4=CC=C(C=C4)[N+](=O)[O-]
• Alternate CAS: 102852-91-5
• PubChem CID: 21185050

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Chemical and Physical Properties

• Molecular Weight: 489.400 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 489.081 Da
• Monoisotopic Mass: 489.081 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 632.000
• 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